Molecule

ID:35838

General Information
Structure
MolImage
Molecular Formula
C₈H₅N₃O₂
Molecular Mass
175.1442
Exact Mass
175.03817642
Charge
0
InChI
InChI=1S/C8H5N3O2/c9-4-5-7(11-13-8(5)10)6-2-1-3-12-6/h1-3H,10H2
InChIKey
PUJJVDSMGLPWPR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)onc1c1ccco1
Isomeric Smiles
c1(c(noc1N)c1occc1)C#N
Calculated Properties
JChem
Acid pKa
13.844946
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5475743
LogD (pH = 7.4)
0.54757464
Log P
0.5475748
Molar Refractivity
44.3304
Polarizability
17.145342
Polar Surface Area
88.98
Rotatable Bonds
1
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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