Molecule

ID:32441

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O
Molecular Mass
134.13534
Exact Mass
134.04801282
Charge
0
InChI
InChI=1S/C7H6N2O/c1-10-7-2-6(3-8)4-9-5-7/h2,4-5H,1H3
InChIKey
DMLPQTWDFZCDTJ-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1)C#N
Isomeric Smiles
c1(cncc(c1)C#N)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.45398504
LogD (pH = 7.4)
0.45399815
Log P
0.4539983
Molar Refractivity
36.0859
Polarizability
13.786567
Polar Surface Area
45.91
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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