4-(benzo[a]pyren-7-ylamino)-4-oxidanylidene-butanoic acid

Systemtic Name: 4-(benzo[a]pyren-7-ylamino)-4-oxidanylidene-butanoic acid Openeye Name: 4-(benzo[a]pyren-7-ylamino)-4-oxo-butanoic acid CAS Name: 4-(7-benzo[a]pyrenylamino)-4-oxobutanoic acid IUPAC Name: 4-(benzo[a]pyren-7-ylamino)-4-oxobutanoic acid Traditional Name: 4-(benzo[a]pyren-7-ylamino)-4-keto-butyric acid Formula: C24H17NO3 MolecularWeight: 367.39668

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC=C5NC(=O)CCC(=O)O)C=C2

Isomeric SMILES

C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC=C5NC(=O)CCC(=O)O)C=C2

InChI

InChI=1S/C24H17NO3/c26-21(11-12-22(27)28)25-20-6-2-5-17-18-10-9-15-4-1-3-14-7-8-16(13-19(17)20)24(18)23(14)15/h1-10,13H,11-12H2,(H,25,26)(H,27,28)