Chemical ID: 4731876

COc1cc(cc(c1)OC)C#N
Chemical ID:
4731876
Name [?]:
3,5-dimethoxybenzonitrile
SMILES [?]:
COc1cc(cc(c1)OC)C#N
InChi [?]:
InChI=1/C9H9NO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,4,6,8,11,5,3,7,12,2,9/E:(1,2)(3,4)(8,9)(11,12)/rA:12nCOCCCCCCOCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;t11;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H9NO2
All Atoms:12
Heavy Atoms:12
Chiral Atoms:0
ZAP Information [?]
Total:4.85735
Area:337.369
Solvation:-3.57688
Coulombic:-16.9162
Bond Count [?]
All:12
Single:8
Double:3
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:163.173
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.58
LogP (Chemaxon):1.36

Name Annotations

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Descriptor Annotations

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