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Chemical ID: 6491002
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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