(2S)-2-azanyl-3-(3,5-dinitro-4-oxidanyl-phenyl)propanoic acid hydrate

Systemtic Name: (2S)-2-azanyl-3-(3,5-dinitro-4-oxidanyl-phenyl)propanoic acid hydrate Openeye Name: (2S)-2-amino-3-(4-hydroxy-3,5-dinitro-phenyl)propanoic acid hydrate CAS Name: (2S)-2-amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid hydrate IUPAC Name: (2S)-2-amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid hydrate Traditional Name: (2S)-2-amino-3-(4-hydroxy-3,5-dinitro-phenyl)propionic acid hydrate Formula: C9H11N3O8 MolecularWeight: 289.19894

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])CC(C(=O)O)N.O

Isomeric SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])C[C@@H](C(=O)O)N.O

InChI

InChI=1S/C9H9N3O7.H2O/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19;/h2-3,5,13H,1,10H2,(H,14,15);1H2/t5-;/m0./s1