ChemDB: Chemical Search
Download
Chemical ID: 5080379
Chemical ID:
5080379
Name [?]:
2-(2-carboxy-5-methyl-phenyl)-4-methyl-benzoic acid
SMILES [?]:
Cc1ccc(c(c1)c2cc(ccc2C(=O)O)C)C(=O)O
InChi [?]:
InChI=1/C16H14O4/c1-9-3-5-11(15(17)18)13(7-9)14-8-10(2)4-6-12(14)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,17,3,11,4,12,7,9,2,10,5,13,6,8,18,14,19,20,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/gE:(1,2)/rA:20nCCCCCCCCCCCCCCOOCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d11;d8s12;s13;d14;s14;s10;s5;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14O4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.47918 |
Area: | 434.14 |
Solvation: | -2.37432 |
Coulombic: | -57.0758 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 270.28 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.07 |
LogP (Chemaxon): | 3.7 |
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 |
---|