Molecule

ID:86340

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c1-6-5-8(7(2)12-6)9(11)3-4-10/h5H,3H2,1-2H3
InChIKey
BTGHXCBKXUBEIA-UHFFFAOYSA-N
Canonic Smiles
Cc1oc(cc1C(=O)CC#N)C
Isomeric Smiles
o1c(c(cc1C)C(=O)CC#N)C
Calculated Properties
JChem
Acid pKa
12.382342
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0204388
LogD (pH = 7.4)
1.0204343
Log P
1.0204388
Molar Refractivity
44.597
Polarizability
16.180777
Polar Surface Area
54.0
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
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Molecule Details
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References
Bioactivity
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