Molecule

ID:52822

General Information
Structure
Molecular Formula
C₁₀H₆N₂O
Molecular Mass
170.16744
Exact Mass
170.04801282
Charge
0
InChI
InChI=1S/C10H6N2O/c11-6-7-1-2-8-9(5-7)12-4-3-10(8)13/h1-5H,(H,12,13)
InChIKey
RLPFPQFPWYYNOP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)nccc2O
Isomeric Smiles
c1c(cc2c(c1)c(ccn2)O)C#N
Calculated Properties
JChem
Acid pKa
10.803028
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6834219
LogD (pH = 7.4)
1.6832626
Log P
1.6834314
Molar Refractivity
47.6818
Polarizability
19.392832
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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