(4R,5S)-6-nitro-4,5-dihydrobenzo[a]pyrene-4,5-diol

Systemtic Name: (4R,5S)-6-nitro-4,5-dihydrobenzo[a]pyrene-4,5-diol Openeye Name: (4R,5S)-6-nitro-4,5-dihydrobenzo[a]pyrene-4,5-diol CAS Name: (4R,5S)-6-nitro-4,5-dihydrobenzo[a]pyrene-4,5-diol IUPAC Name: (4R,5S)-6-nitro-4,5-dihydrobenzo[a]pyrene-4,5-diol Traditional Name: (4R,5S)-6-nitro-4,5-dihydrobenzo[a]pyrene-4,5-diol Formula: C20H13NO4 MolecularWeight: 331.32152

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C3=C4C(=C2[N+](=O)[O-])C(C(C5=CC=CC(=C54)C=C3)O)O

Isomeric SMILES

C1=CC=C2C(=C1)C3=C4C(=C2[N+](=O)[O-])[C@@H]([C@@H](C5=CC=CC(=C54)C=C3)O)O

InChI

InChI=1S/C20H13NO4/c22-19-14-7-3-4-10-8-9-12-11-5-1-2-6-13(11)18(21(24)25)17(20(19)23)16(12)15(10)14/h1-9,19-20,22-23H/t19-,20+/m1/s1