Molecule

ID:115397

General Information
Structure
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)4-5-10-9(7)12/h1-3,11H,4-5H2,(H,10,12)
InChIKey
CMNQIVHHHBBVSC-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCc2c1cccc2O
Isomeric Smiles
C1(=O)c2c(c(O)ccc2)CCN1
Calculated Properties
JChem
Acid pKa
8.654706
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.7835832
LogD (pH = 7.4)
0.760535
Log P
0.78388536
Molar Refractivity
45.3236
Polarizability
16.728361
Polar Surface Area
49.33
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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