Molecule

ID:59735

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c9-8-10-4-3-6(11-8)7-2-1-5-12-7/h1-5H,(H2,9,10,11)
InChIKey
JTOGGBLTIHXWEH-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)c1ccco1
Isomeric Smiles
n1c(nccc1c1occc1)N
Calculated Properties
JChem
Acid pKa
16.274618
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.99198973
LogD (pH = 7.4)
0.99290615
Log P
0.99291784
Molar Refractivity
44.5238
Polarizability
17.501677
Polar Surface Area
64.94
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
Molecule Details
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References
Bioactivity
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