Molecule

ID:14241

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₃O
Molecular Mass
225.67478
Exact Mass
225.0668897
Charge
0
InChI
InChI=1S/C10H11N3O.ClH/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9;/h2-5H,6,11H2,1H3;1H
InChIKey
HUVTUSZGKJGSDV-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(=NN1c1ccc(cc1)N)C.Cl
Isomeric Smiles
N1(c2ccc(cc2)N)C(=O)CC(=N1)C.Cl
Calculated Properties
JChem
Acid pKa
13.451295
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.69516796
LogD (pH = 7.4)
0.6977414
Log P
0.69777465
Molar Refractivity
54.1929
Polarizability
20.022802
Polar Surface Area
58.69
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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