ChemDB: Chemical Search
Download
Chemical ID: 3967143
Chemical ID:
3967143
Name [?]:
2-(3-benzoylphenyl)propanoic acid
SMILES [?]:
CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
InChi [?]:
InChI=1/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,14,13,15,5,12,16,4,6,8,2,11,3,7,9,17,10,18,19/E:(3,4)(6,7)(18,19)/rA:19cCCCCCCCCCOCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;d12;s13;d14;d11s15;s2;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.28349 |
Area: | 444.545 |
Solvation: | -2.83014 |
Coulombic: | -37.7909 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 254.281 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.22 |
LogP (Chemaxon): | 3.46 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|