Molecule

ID:44060

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆N₂O
Molecular Mass
170.16744
Exact Mass
170.04801282
Charge
0
InChI
InChI=1S/C10H6N2O/c11-6-8-5-7-3-1-2-4-9(7)12-10(8)13/h1-5H,(H,12,13)
InChIKey
WNRMLIGSXULUPQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc2ccccc2[nH]c1=O
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)cccc2)C#N
Calculated Properties
JChem
Acid pKa
12.550099
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4090009
LogD (pH = 7.4)
1.408998
Log P
1.409001
Molar Refractivity
50.3328
Polarizability
17.831532
Polar Surface Area
52.89
Rotatable Bonds
0
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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