Chemical ID: 6676227

CCC(C#N)c1ccc(cc1)OC
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue