Molecule

ID:42898

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O
Molecular Mass
134.13534
Exact Mass
134.04801282
Charge
0
InChI
InChI=1S/C7H6N2O/c8-4-3-7(10)6-2-1-5-9-6/h1-2,5,9H,3H2
InChIKey
LMNWETGSSJEVSH-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1ccc[nH]1
Isomeric Smiles
c1cc[nH]c1C(=O)CC#N
Calculated Properties
JChem
Acid pKa
13.435475
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.48095587
LogD (pH = 7.4)
0.48095548
Log P
0.48095587
Molar Refractivity
36.4205
Polarizability
13.473862
Polar Surface Area
56.65
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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