Molecule

ID:61546

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂
Molecular Mass
175.18396
Exact Mass
175.06332853
Charge
0
InChI
InChI=1S/C10H9NO2/c11-5-8-3-1-2-4-10(8)13-7-9-6-12-9/h1-4,9H,6-7H2
InChIKey
BIJYXIOVXFBJEP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccccc1OCC1CO1
Isomeric Smiles
O1C(C1)COc1c(C#N)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5129373
LogD (pH = 7.4)
1.5129373
Log P
1.5129373
Molar Refractivity
46.9875
Polarizability
18.328403
Polar Surface Area
45.55
Rotatable Bonds
3
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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