Mrv0541 02241204072D          

 12 11  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1709

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC(OC(C)=O)C(Cl)=C

> <INCHI_IDENTIFIER>
InChI=1S/C7H9ClO4/c1-4(8)7(11-5(2)9)12-6(3)10/h7H,1H2,2-3H3

> <INCHI_KEY>
PPHOKWJFQIHKNR-UHFFFAOYSA-N

> <FORMULA>
C7H9ClO4

> <MOLECULAR_WEIGHT>
192.597

> <EXACT_MASS>
192.018936483

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.963732321175616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(acetyloxy)-2-chloroprop-2-en-1-yl acetate

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
0.9674627326666668

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.787187088142697

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
41.4731

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(acetyloxy)-2-chloroprop-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1709

> <NAME>
Ranelic acid

> <CAS>
5459-90-4

> <SYNONYMS>
1-Propene-1,1-diol, 2-chloro-, diacetate; 2-CHLOROALLALYLIDENE DIACETATE; 2-Chloroallylidene diacetate; 2-Chloroallylidene, 3,3-diacetate; 2-Chloroallylidene-3,3-diacetate; 2-Propene-1,1-diol, 2-chloro-, diacetate; 2-Propene-1,1-diol, 2-chloro-, diacetate (8CI); 2-Propene-1,1-diol, 2-chloro-, diacetate (8CI)(9CI); Ranelate

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Cyanide Compound; Ester; Industrial/Workplace Toxin; Synthetic Compound

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