Molecule

ID:23754

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c1-12-9-5-8(3-2-4-11)6-10-7-9/h5-7,11H,4H2,1H3
InChIKey
FSRHMNFOVSQJHP-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1cncc(c1)OC
Isomeric Smiles
c1(cncc(c1)C#CCO)OC
Calculated Properties
JChem
Acid pKa
14.073836
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.29615766
LogD (pH = 7.4)
0.30429134
Log P
0.30439636
Molar Refractivity
42.8121
Polarizability
16.992336
Polar Surface Area
42.35
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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