Molecule

ID:51537

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c11-6-7-4-8-2-1-3-12-9(8)10-5-7/h4-6H,1-3H2
InChIKey
ZDVRMVOZAHNHOK-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc2c(c1)CCCO2
Isomeric Smiles
c1(cnc2c(c1)CCCO2)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3891543
LogD (pH = 7.4)
1.389317
Log P
1.3893192
Molar Refractivity
45.1724
Polarizability
16.737278
Polar Surface Area
39.19
Rotatable Bonds
1
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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