Chemical ID: 4664122

Cc1cc(c(c(c1)[N+](=O)[O-])NC(=O)C)C(=O)O
Chemical ID:
4664122
Name [?]:
2-acetamido-5-methyl-3-nitro-benzoic acid
SMILES [?]:
Cc1cc(c(c(c1)[N+](=O)[O-])NC(=O)C)C(=O)O
InChi [?]:
InChI=1/C10H10N2O5/c1-5-3-7(10(14)15)9(11-6(2)13)8(4-5)12(16)17/h3-4H,1-2H3,(H,11,13)(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,14,3,7,2,12,4,6,5,15,11,8,13,16,17,9,10/E:(14,15)(16,17)/CRV:12.5/rA:17nCCCCCCCN+OO-NCOCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s5;s11;d12;s12;s4;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H10N2O5
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:2.06947
Area:389.391
Solvation:-7.66531
Coulombic:-57.1477
Bond Count [?]
All:17
Single:11
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:238.197
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.17
LogP (Chemaxon):1.96

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue