Molecule

ID:38120

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₃O
Molecular Mass
225.67478
Exact Mass
225.0668897
Charge
0
InChI
InChI=1S/C10H11N3O.ClH/c11-6-5-9-12-8-4-2-1-3-7(8)10(14)13-9;/h1-4H,5-6,11H2,(H,12,13,14);1H
InChIKey
UZTZNKSVIBDUJS-UHFFFAOYSA-N
Canonic Smiles
NCCc1nc2ccccc2c(=O)[nH]1.Cl
Isomeric Smiles
c1ccc2c(c1)c(=O)[nH]c(n2)CCN.Cl
Calculated Properties
JChem
Acid pKa
10.030134
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.8844004
LogD (pH = 7.4)
-1.7960021
Log P
-0.2901321
Molar Refractivity
55.449
Polarizability
20.189392
Polar Surface Area
67.48
Rotatable Bonds
2
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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