Molecule

ID:89452

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂
Molecular Mass
167.20502
Exact Mass
167.09462866
Charge
0
InChI
InChI=1S/C9H13NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6,10H2,1-2H3
InChIKey
DIVNUTGTTIRPQA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CN)ccc1OC
Isomeric Smiles
O(c1c(ccc(c1)CN)OC)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1967778
LogD (pH = 7.4)
-1.2023176
Log P
0.78367174
Molar Refractivity
47.4578
Polarizability
18.726408
Polar Surface Area
44.48
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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