Molecule

ID:87021

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4H2
InChIKey
JGSRMKGBXNXODT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)OCCO2
Isomeric Smiles
N#Cc1cc2c(cc1)OCCO2
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
16.474308
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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