Molecule

ID:101073

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-3H,4-5H2
InChIKey
WNNQCWLSQDNACP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc2c1OCCO2
Isomeric Smiles
c12c(C#N)cccc1OCCO2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3424746
LogD (pH = 7.4)
1.3424746
Log P
1.3424746
Molar Refractivity
42.737
Polarizability
16.477116
Polar Surface Area
42.25
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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