Molecule

ID:38152

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₃O
Molecular Mass
225.67478
Exact Mass
225.0668897
Charge
0
InChI
InChI=1S/C10H11N3O.ClH/c1-7-12-10(14-13-7)9(11)8-5-3-2-4-6-8;/h2-6,9H,11H2,1H3;1H
InChIKey
LKQJWHSDPZPIIL-UHFFFAOYSA-N
Canonic Smiles
Cc1noc(n1)C(c1ccccc1)N.Cl
Isomeric Smiles
o1c(C(N)c2ccccc2)nc(n1)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.25478694
LogD (pH = 7.4)
1.4206934
Log P
1.5046991
Molar Refractivity
53.4568
Polarizability
20.154852
Polar Surface Area
64.94
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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