Molecule

ID:66302

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆N₂O
Molecular Mass
170.16744
Exact Mass
170.04801282
Charge
0
InChI
InChI=1S/C10H6N2O/c11-4-7-1-2-10-9(3-7)8(6-13)5-12-10/h1-3,5-6,12H
InChIKey
NVBCFOQYDFKXJJ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]c2c1cc(C#N)cc2
Isomeric Smiles
[nH]1cc(c2cc(ccc12)C#N)C=O
Calculated Properties
JChem
Acid pKa
13.235175
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6406063
LogD (pH = 7.4)
1.6406057
Log P
1.6406063
Molar Refractivity
49.4501
Polarizability
19.275892
Polar Surface Area
56.65
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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