Molecule

ID:81967

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c11-8-3-6-1-2-10-5-7(6)4-9(8)12/h3-5,11-12H,1-2H2
InChIKey
PWCQVMIYUGOTLG-UHFFFAOYSA-N
Canonic Smiles
Oc1cc2C=NCCc2cc1O
Isomeric Smiles
N1=Cc2cc(c(cc2CC1)O)O
Calculated Properties
JChem
Acid pKa
9.198052
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.434032
LogD (pH = 7.4)
1.3091578
Log P
1.3548436
Molar Refractivity
46.8672
Polarizability
16.977125
Polar Surface Area
52.82
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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