Molecule

ID:89709

General Information
Structure
Molecular Formula
C₈H₇N
Molecular Mass
117.14788
Exact Mass
117.05784923
Charge
0
InChI
InChI=1S/C8H7N/c1-3-8-7(2)5-4-6-9-8/h1,4-6H,2H3
InChIKey
RHZFYNCENJWVQW-UHFFFAOYSA-N
Canonic Smiles
C#Cc1ncccc1C
Isomeric Smiles
n1c(c(ccc1)C)C#C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.787599
LogD (pH = 7.4)
1.8054477
Log P
1.8056804
Molar Refractivity
33.7426
Polarizability
13.789469
Polar Surface Area
12.89
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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