ChemDB: Chemical Search
Download
Chemical ID: 5253228
Chemical ID:
5253228
Name [?]:
3-(4-hydroxy-3-methoxy-phenyl)-2-phenyl-prop-2-enenitrile
SMILES [?]:
COc1cc(ccc1O)C=C(C#N)c2ccccc2
InChi [?]:
InChI=1/C16H13NO2/c1-19-16-10-12(7-8-15(16)18)9-14(11-17)13-5-3-2-4-6-13/h2-10,18H,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,15,19,6,7,10,4,12,5,14,11,8,3,13,9,2/E:(3,4)(5,6)/rA:19nCOCCCCCCOCCCNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;t12;s11;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13NO2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.40952 |
Area: | 452.648 |
Solvation: | -3.90668 |
Coulombic: | -29.0916 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 251.28 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.38 |
LogP (Chemaxon): | 3.45 |
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 |
---|