1-AMINO-4-((3-((HEXAHYDRO-2-OXO-1H-AZEPIN-1-YL)METHYL)-4-METHOXYPHENYL)AMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40185784

Structure

InChI Key CUNBYQPKMZMTFZ-UHFFFAOYSA-N
Smiles COc1c(CN2CCCCCC2=O)cc(Nc2cc(c(N)c3c2C(=O)c2c(cccc2)C3=O)S(=O)(=O)O)cc1
InChI
InChI=1S/C28H27N3O7S/c1-38-21-11-10-17(13-16(21)15-31-12-6-2-3-9-23(31)32)30-20-14-22(39(35,36)37)26(29)25-24(20)27(33)18-7-4-5-8-19(18)28(25)34/h4-5,7-8,10-11,13-14,30H,2-3,6,9,12,15,29H2,1H3,(H,35,36,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H27N3O7S1
Molecular Weight 549.16
AlogP 3.95
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 156.1
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 31949-65-2
NORMAN SUSDAT
PubChem 11970463
ChemSpider 10143846.0
CONTENTS