Molecule

ID:54067

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,6H2
InChIKey
DNLJHDDOVWQQEW-UHFFFAOYSA-N
Canonic Smiles
N#CC1COc2c(O1)cccc2
Isomeric Smiles
c1ccc2c(c1)OC(CO2)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2342668
LogD (pH = 7.4)
1.2342668
Log P
1.2342668
Molar Refractivity
41.8246
Polarizability
16.331953
Polar Surface Area
42.25
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
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References
Bioactivity
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