Molecule

ID:66366

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃O
Molecular Mass
213.66408
Exact Mass
213.0668897
Charge
0
InChI
InChI=1S/C9H12ClN3O/c10-8-1-2-9(12-11-8)13-5-3-7(14)4-6-13/h1-2,7,14H,3-6H2
InChIKey
GYVIZUPSUNWREG-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1ccc(nn1)Cl
Isomeric Smiles
N1(CCC(CC1)O)c1ccc(nn1)Cl
Calculated Properties
JChem
Acid pKa
15.177713
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6203959
LogD (pH = 7.4)
0.6205839
Log P
0.6205863
Molar Refractivity
58.0969
Polarizability
20.777876
Polar Surface Area
49.25
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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