Molecule

ID:70600

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,1-2H3
InChIKey
NVTHWSJNXVDIKR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)cc(c1)C#N
Isomeric Smiles
C(#N)c1cc(cc(c1)OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5139995
LogD (pH = 7.4)
1.5139995
Log P
1.5139995
Molar Refractivity
44.706
Polarizability
17.195948
Polar Surface Area
42.25
Rotatable Bonds
2
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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