Molecule

ID:42550

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O
Molecular Mass
187.19796
Exact Mass
187.07456192
Charge
0
InChI
InChI=1S/C10H9N3O/c1-7-6-9(14)13-10(12-7)8-4-2-3-5-11-8/h2-6H,1H3,(H,12,13,14)
InChIKey
DQUCWFVHSABFCW-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(O)nc(n1)c1ccccn1
Isomeric Smiles
c1(nc(cc(n1)C)O)c1ncccc1
Calculated Properties
JChem
Acid pKa
12.405043
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0990183
LogD (pH = 7.4)
2.099056
Log P
2.0990608
Molar Refractivity
62.4904
Polarizability
20.294682
Polar Surface Area
58.9
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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