Molecule

ID:43732

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂
Molecular Mass
149.14668
Exact Mass
149.04767847
Charge
0
InChI
InChI=1S/C8H7NO2/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,10H,1H3
InChIKey
NILKMGHUFOHVMU-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1O)C#N
Isomeric Smiles
c1ccc(c(c1OC)O)C#N
Calculated Properties
JChem
Acid pKa
8.650322
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3678008
LogD (pH = 7.4)
1.3445593
Log P
1.3681054
Molar Refractivity
40.2237
Polarizability
15.292032
Polar Surface Area
53.25
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
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Molecule Details
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References
Bioactivity
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