Mrv0541 02241212302D          

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M  END
> <DATABASE_ID>
T3D3687

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)NC(=O)C1CN(C)C2CC3=CNC4=CC=CC(=C34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O2/c1-10(22)20-18(23)12-6-14-13-4-3-5-15-17(13)11(8-19-15)7-16(14)21(2)9-12/h3-6,8,10,12,16,19,22H,7,9H2,1-2H3,(H,20,23)

> <INCHI_KEY>
WYTJZJPVCDWOOI-UHFFFAOYSA-N

> <FORMULA>
C18H21N3O2

> <MOLECULAR_WEIGHT>
311.3782

> <EXACT_MASS>
311.163376931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.52561449309337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1-hydroxyethyl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.9937547870000001

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.624550777750336

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.424246580765285

> <JCHEM_PKA_STRONGEST_BASIC>
7.815038693142398

> <JCHEM_POLAR_SURFACE_AREA>
68.36

> <JCHEM_REFRACTIVITY>
90.28490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-hydroxyethyl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3687

> <NAME>
Lysergic acid hydroxyethylamide

> <CAS>
3343-15-5

> <SYNONYMS>
(S)-9,10-Didehydro-N-(1-hydroxyethyl)-6-methylergoline-8beta-carboxamide; LSH; Lysergamide, N-(1-hydroxyethyl)- (7CI); Lysergate hydroxyethylamide; Lysergic acid alpha-hydroxyethylamide; Lysergic acid methyl carbinolamide; N-(alpha-Hydroxyethyl)lysergamide

> <TYPES>
Organic Compound; Amine; Amide; Mycotoxin; Fungal Toxin; Natural Compound

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