Chemical ID: 4521476

c1cc(c(cc1[N+](=O)[O-])Cl)C(=O)O
Chemical ID:
4521476
Name [?]:
2-chloro-4-nitro-benzoic acid
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])Cl)C(=O)O
InChi [?]:
InChI=1/C7H4ClNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,5,6,3,4,11,10,7,12,13,8,9/E:(10,11)(12,13)/CRV:9.5/rA:13nCCCCCCN+OO-ClCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s3;d11;s11;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C7H4ClNO4
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:1.10149
Area:346.373
Solvation:-7.55785
Coulombic:-37.1882
Bond Count [?]
All:13
Single:8
Double:5
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:201.564
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.03
LogP (Chemaxon):2.03

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