Molecule

ID:54181

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O
Molecular Mass
134.13534
Exact Mass
134.04801282
Charge
0
InChI
InChI=1S/C7H6N2O/c1-5-2-3-6(4-8)7(10)9-5/h2-3H,1H3,(H,9,10)
InChIKey
FIMGYEKEYXUTGD-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(n1)O)C#N
Isomeric Smiles
c1c(nc(c(c1)C#N)O)C
Calculated Properties
JChem
Acid pKa
10.103408
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0339208
LogD (pH = 7.4)
1.0330849
Log P
1.033932
Molar Refractivity
36.5086
Polarizability
13.64612
Polar Surface Area
56.91
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
References
Bioactivity
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