ChemDB: Chemical Search
Download
Chemical ID: 4135875
Chemical ID:
4135875
Name [?]:
3-(3-hydroxyphenyl)benzonitrile
SMILES [?]:
c1cc(cc(c1)c2cccc(c2)O)C#N
InChi [?]:
InChI=1/C13H9NO/c14-9-10-3-1-4-11(7-10)12-5-2-6-13(15)8-12/h1-8,15H
InChi Info:
AuxInfo=1/0/N:1,9,2,6,8,10,4,12,14,3,5,7,11,15,13/rA:15nCCCCCCCCCCCCOCN/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;d7s11;s11;s3;t14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9NO |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.50256 |
Area: | 385.214 |
Solvation: | -2.12778 |
Coulombic: | -21.5867 |
Bond Count [?]
All: | 16 |
Single: | 9 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 195.217 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.28 |
LogP (Chemaxon): | 3.26 |
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 |
---|