Molecule

ID:89331

General Information
Structure
Molecular Formula
C₈H₇NO
Molecular Mass
133.14728
Exact Mass
133.05276385
Charge
0
InChI
InChI=1S/C8H7NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,1H3
InChIKey
KLXSUMLEPNAZFK-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C#N
Isomeric Smiles
N#Cc1cc(ccc1)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6716708
LogD (pH = 7.4)
1.6716708
Log P
1.6716708
Molar Refractivity
38.2428
Polarizability
14.673912
Polar Surface Area
33.02
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
No Data Available
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Molecule Details
References
Bioactivity
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