N-(4-((4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHOANTHRACEN-1-YL)AMINO)PHENYL)-BETA-ALANINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00211215

Structure

InChI Key KHQMJGFYBHFROY-UHFFFAOYSA-N
Smiles Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2ccc(NCCC(=O)O)cc2)cc1S(=O)(=O)O
InChI
InChI=1S/C23H19N3O7S/c24-21-17(34(31,32)33)11-16(26-13-7-5-12(6-8-13)25-10-9-18(27)28)19-20(21)23(30)15-4-2-1-3-14(15)22(19)29/h1-8,11,25-26H,9-10,24H2,(H,27,28)(H,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H19N3O7S1
Molecular Weight 481.09
AlogP 2.92
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 175.89
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 62155-80-0
NORMAN SUSDAT
PubChem 6454359
ChemSpider 4956683.0
CONTENTS