Chemical ID: 5576803

Cc1ccc(cc1[N+](=O)[O-])C(=O)c2ccccc2C(=O)O
Chemical ID:
5576803
Name [?]:
2-(4-methyl-3-nitro-benzoyl)benzoic acid
SMILES [?]:
Cc1ccc(cc1[N+](=O)[O-])C(=O)c2ccccc2C(=O)O
InChi [?]:
InChI=1/C15H11NO5/c1-9-6-7-10(8-13(9)16(20)21)14(17)11-4-2-3-5-12(11)15(18)19/h2-8H,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,15,16,14,17,3,4,6,2,5,13,18,7,11,19,8,12,20,21,9,10/E:(18,19)(20,21)/CRV:16.5/rA:21nCCCCCCCN+OO-COCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;d14;s15;d16;d13s17;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H11NO5
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:3.21133
Area:456.745
Solvation:-8.20731
Coulombic:-48.3713
Bond Count [?]
All:22
Single:13
Double:9
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:285.252
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.19
LogP (Chemaxon):3.2

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