Molecule

ID:52818

General Information
Structure
Molecular Formula
C₁₀H₆N₂O
Molecular Mass
170.16744
Exact Mass
170.04801282
Charge
0
InChI
InChI=1S/C10H6N2O/c11-6-7-1-2-9-8(5-7)10(13)3-4-12-9/h1-5H,(H,12,13)
InChIKey
ZRQABNJYWSVSCU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)c(O)ccn2
Isomeric Smiles
c1(ccc2c(c1)c(ccn2)O)C#N
Calculated Properties
JChem
Acid pKa
9.793143
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6829089
LogD (pH = 7.4)
1.6817033
Log P
1.6834314
Molar Refractivity
47.6818
Polarizability
19.391674
Polar Surface Area
56.91
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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