Molecule

ID:101366

General Information
Structure
Molecular Formula
C₁₀H₆N₂O
Molecular Mass
170.16744
Exact Mass
170.04801282
Charge
0
InChI
InChI=1S/C10H6N2O/c11-6-9-4-3-8(7-12-9)10-2-1-5-13-10/h1-5,7H
InChIKey
TXGXIXAONMJQKJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cn1)c1ccco1
Isomeric Smiles
c1(c2cnc(C#N)cc2)occc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7049905
LogD (pH = 7.4)
1.7049919
Log P
1.7049919
Molar Refractivity
46.7778
Polarizability
19.094858
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
No Data Available
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Molecule Details
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References
Bioactivity
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