Molecule

ID:77610

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-3,11H,4-5H2,(H,10,12)
InChIKey
UTTJAIFHRUAFED-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc2c1CCC(=O)N2
Isomeric Smiles
N1c2cccc(c2CCC1=O)O
Calculated Properties
JChem
Acid pKa
9.071309
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2129377
LogD (pH = 7.4)
1.2039512
Log P
1.2130536
Molar Refractivity
46.1668
Polarizability
16.929535
Polar Surface Area
49.33
Rotatable Bonds
0
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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