Chemical ID: 7090293

Cc1cccc(c1)C(=O)CCC(=O)O
Chemical ID:
7090293
Name [?]:
4-(m-tolyl)-4-oxo-butanoic acid
SMILES [?]:
Cc1cccc(c1)C(=O)CCC(=O)O
InChi [?]:
InChI=1/C11H12O3/c1-8-3-2-4-9(7-8)10(12)5-6-11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,4,3,5,10,11,7,2,6,8,12,9,13,14/E:(13,14)/rA:14nCCCCCCCCOCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s12;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H12O3
All Atoms:26
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:6.88888
Area:378.532
Solvation:-2.57441
Coulombic:-34.007
Bond Count [?]
All:14
Single:9
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:192.211
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.67
LogP (Chemaxon):1.61

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