Molecule ID: 21120958

IUPAC Name: 3,5-dinitro-2-[[6-oxo-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexyl]amino]benzoic acid

Description: The molecule is an N-acyl-beta-D-glucosamine where the N-acyl group is specified as 6-[(2-carboxy-4,6-dinitrophenyl)amino]hexanoyl. It is a N-acyl-beta-D-glucosamine, a C-nitro compound and a member of benzoic acids.

SMILES: O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCCCCCC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O

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

InChI: InChI=1S/C19H26N4O12/c24-8-12-16(26)17(27)15(19(30)35-12)21-13(25)4-2-1-3-5-20-14-10(18(28)29)6-9(22(31)32)7-11(14)23(33)34/h6-7,12,15-17,19-20,24,26-27,30H,1-5,8H2,(H,21,25)(H,28,29)/t12-,15-,16-,17-,19-/m1/s1

Molecular Properties:
- Polar Surface Area: 260.0 Ų
- LogP: -0.2