Molecule

ID:77071

General Information
Structure
Molecular Formula
C₁₀H₉N₃O
Molecular Mass
187.19796
Exact Mass
187.07456192
Charge
0
InChI
InChI=1S/C10H9N3O/c11-10-12-6-5-8(13-10)7-3-1-2-4-9(7)14/h1-6,14H,(H2,11,12,13)
InChIKey
PAHHIHLLTIABLF-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)c1ccccc1O
Isomeric Smiles
n1c(nccc1c1ccccc1O)N
Calculated Properties
JChem
Acid pKa
9.149553
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6219652
LogD (pH = 7.4)
1.6214043
Log P
1.6291059
Molar Refractivity
54.1138
Polarizability
21.242908
Polar Surface Area
72.03
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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