Molecule

ID:69800

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO
Molecular Mass
147.17386
Exact Mass
147.06841391
Charge
0
InChI
InChI=1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
InChIKey
PACGLQCRGWFBJH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CC#N
Isomeric Smiles
C(#N)Cc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
14.235609
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5112717
LogD (pH = 7.4)
1.5112716
Log P
1.5112717
Molar Refractivity
42.8081
Polarizability
16.365181
Polar Surface Area
33.02
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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