ChemDB: Chemical Search
Download
Chemical ID: 6676227
Chemical ID:
6676227
Name [?]:
2-(4-methoxyphenyl)butanenitrile
SMILES [?]:
CCC(C#N)c1ccc(cc1)OC
InChi [?]:
InChI=1/C11H13NO/c1-3-9(8-12)10-4-6-11(13-2)7-5-10/h4-7,9H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,2,7,11,8,10,4,3,6,9,5,12/E:(4,5)(6,7)/rA:13cCCCCNCCCCCCOC/rB:s1;s2;s3;t4;s3;s6;d7;s8;d9;d6s10;s9;s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13NO |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.44204 |
Area: | 364.137 |
Solvation: | -2.66139 |
Coulombic: | -11.2509 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 175.227 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.26 |
LogP (Chemaxon): | 2.72 |
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 |
---|