4-(2-azanyl-5-nitro-4-octoxy-phenyl)benzoic acid

Systemtic Name: 4-(2-azanyl-5-nitro-4-octoxy-phenyl)benzoic acid Openeye Name: 4-(2-amino-5-nitro-4-octoxy-phenyl)benzoic acid CAS Name: 4-(2-amino-5-nitro-4-octoxyphenyl)benzoic acid IUPAC Name: 4-(2-amino-5-nitro-4-octoxyphenyl)benzoic acid Traditional Name: 4-(2-amino-5-nitro-4-octoxy-phenyl)benzoic acid Formula: C21H26N2O5 MolecularWeight: 386.44154

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=C(C=C(C(=C1)N)C2=CC=C(C=C2)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCOC1=C(C=C(C(=C1)N)C2=CC=C(C=C2)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C21H26N2O5/c1-2-3-4-5-6-7-12-28-20-14-18(22)17(13-19(20)23(26)27)15-8-10-16(11-9-15)21(24)25/h8-11,13-14H,2-7,12,22H2,1H3,(H,24,25)