Molecule

ID:81395

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆N₂O
Molecular Mass
170.16744
Exact Mass
170.04801282
Charge
0
InChI
InChI=1S/C10H6N2O/c11-5-8-1-3-9(4-2-8)10-6-12-7-13-10/h1-4,6-7H
InChIKey
LZMCNLOQTURTHS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)c1cnco1
Isomeric Smiles
n1coc(c1)c1ccc(cc1)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.338454
LogD (pH = 7.4)
1.3384598
Log P
1.3384598
Molar Refractivity
47.5027
Polarizability
19.099918
Polar Surface Area
49.82
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
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Molecule Details
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References
Bioactivity
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