ChemDB: Chemical Search
Download
Chemical ID: 5566804
Chemical ID:
5566804
Name [?]:
3-(1-hydroxy-4,4-diphenyl-cyclohexyl)prop-2-ynoic acid
SMILES [?]:
c1ccc(cc1)C2(CCC(CC2)(C#CC(=O)O)O)c3ccccc3
InChi [?]:
InChI=1/C21H20O3/c22-19(23)11-12-20(24)13-15-21(16-14-20,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,24H,13-16H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,22,2,6,21,23,3,5,20,24,14,13,9,11,8,12,4,19,15,10,7,16,17,18/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(17,18)(22,23)/rA:24nCCCCCCCCCCCCCCCOOOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;t13;s14;d15;s15;s10;s7;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.66169 |
Area: | 495.811 |
Solvation: | -2.7336 |
Coulombic: | -50.6323 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 320.382 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.41 |
LogP (Chemaxon): | 4.63 |
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 |
---|