Chemical ID: 5574233

Cc1cc(ccc1C(=O)O)[N+](=O)[O-]
Chemical ID:
5574233
Name [?]:
2-methyl-4-nitro-benzoic acid
SMILES [?]:
Cc1cc(ccc1C(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,5,6,3,2,4,7,8,11,9,10,12,13/E:(10,11)(12,13)/CRV:9.5/rA:13nCCCCCCCCOON+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s4;d11;s11;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H7NO4
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:1.40887
Area:335.238
Solvation:-6.97209
Coulombic:-38.94
Bond Count [?]
All:13
Single:8
Double:5
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:181.146
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.84
LogP (Chemaxon):1.98

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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