Mrv0541 02241205012D          

 16 16  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0996

> <DATABASE_NAME>
t3db

> <SMILES>
CO\C(O[K])=N\S(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O4S.K/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7;/h2-5H,9H2,1H3,(H,10,11);/q;+1/p-1

> <INCHI_KEY>
WKJOGZIRDGAEFO-UHFFFAOYSA-M

> <FORMULA>
C8H9KN2O4S

> <MOLECULAR_WEIGHT>
268.331

> <EXACT_MASS>
267.992009337

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.009392536605112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(Z)-[methoxy(potassiooxy)methylidene]amino]sulfonyl}aniline

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
1.5694

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.5582413683306198

> <JCHEM_POLAR_SURFACE_AREA>
90.98

> <JCHEM_REFRACTIVITY>
53.48200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(Z)-[methoxy(potassiooxy)methylidene]aminosulfonyl]aniline

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0996

> <NAME>
Potassium asulam

> <CAS>
14089-43-1

> <SYNONYMS>
Asulam potassium salt; Asulam-potassium; Carbamic acid, sulfanilyl-, methyl ester, potassium salt; Potassium, (N1-carboxysulfanilamido)-, methyl ester; Potassium, (N1-carboxysulfanilamido)-, methyl ester (7CI)

> <TYPES>
Organic Compound; Amine; Ether; Amide; Carbamate; Herbicide; Synthetic Compound

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