ChemDB: Chemical Search
Download
Chemical ID: 4759961
Chemical ID:
4759961
Name [?]:
3-(4-benzyloxyphenyl)-2-cyano-prop-2-enoic acid
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2)C=C(C#N)C(=O)O
InChi [?]:
InChI=1/C17H13NO3/c18-11-15(17(19)20)10-13-6-8-16(9-7-13)21-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,11,13,10,14,15,17,7,12,4,16,9,19,18,20,21,8/E:(2,3)(4,5)(6,7)(8,9)(19,20)/rA:21nCCCCCCCOCCCCCCCCCNCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;w15;s16;t17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13NO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.64101 |
Area: | 496.051 |
Solvation: | -3.76028 |
Coulombic: | -40.1149 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 279.29 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.76 |
LogP (Chemaxon): | 3.52 |
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 |
---|