Molecule

ID:52484

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO
Molecular Mass
147.17386
Exact Mass
147.06841391
Charge
0
InChI
InChI=1S/C9H9NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3
InChIKey
LXKNAUOWEJWGTE-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cccc(c1)OC
Isomeric Smiles
c1(cc(ccc1)OC)CC#N
Calculated Properties
JChem
Acid pKa
13.974038
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
16.365211
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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