Chemical ID: 6491002

Cc1ccc(c(c1NC(=O)C)[N+](=O)[O-])C(=O)O
Chemical ID:
6491002
Name [?]:
3-acetamido-4-methyl-2-nitro-benzoic acid
SMILES [?]:
Cc1ccc(c(c1NC(=O)C)[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C10H10N2O5/c1-5-3-4-7(10(14)15)9(12(16)17)8(5)11-6(2)13/h3-4H,1-2H3,(H,11,13)(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,11,3,4,2,9,5,7,6,15,8,12,10,16,17,13,14/E:(14,15)(16,17)/CRV:12.5/rA:17nCCCCCCCNCOCN+OO-COO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s6;d12;s12;s5;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H10N2O5
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:-0.787276
Area:382.784
Solvation:-10.3569
Coulombic:-53.3325
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:1.53
LogP (Chemaxon):0.66

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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