Chemical ID: 6637799

Cc1ccc(cc1[N+](=O)[O-])C(=O)[O-]
Chemical ID:
6637799
Name [?]:
4-methyl-3-nitro-benzoate
SMILES [?]:
Cc1ccc(cc1[N+](=O)[O-])C(=O)[O-]
InChi [?]:
InChI=1/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,4,6,2,5,7,11,8,12,13,9,10/E:(10,11)(12,13)/CRV:9.5/rA:13nCCCCCCCN+OO-COO-/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H6NO4-
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:-36.4278
Area:335.831
Solvation:-44.8236
Coulombic:-16.5135
Bond Count [?]
All:13
Single:8
Double:5
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:180.138
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.15
LogP (Chemaxon):1.98

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