Molecule ID: 440187

IUPAC Name: (2R,3R,5S,6S)-2,6-dihydroxy-3-(hydroxymethyl)-5-(4-nitroanilino)cyclohexan-1-one

Description: The molecule is a secondary amino compound, a substituted aniline, a C-nitro compound, a cyclic ketone, a triol and a secondary alpha-hydroxy ketone.

SMILES: O=C1[C@@H](O)[C@@H](Nc2ccc([N+](=O)[O-])cc2)C[C@H](CO)[C@H]1O

SELFIES: [O][=C][C@@H1][Branch1][C][O][C@@H1][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Ring1][O]

InChI: InChI=1S/C13H16N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-12,14,16-18H,5-6H2/t7-,10+,11-,12+/m1/s1

Molecular Properties:
- Polar Surface Area: 136.0 Ų
- LogP: 0.6