Molecule

ID:44587

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃O
Molecular Mass
213.66408
Exact Mass
213.0668897
Charge
0
InChI
InChI=1S/C9H12ClN3O/c1-7-11-8(10)6-9(12-7)13-2-4-14-5-3-13/h6H,2-5H2,1H3
InChIKey
UPGDYMACJFZROW-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(nc(n1)C)N1CCOCC1
Isomeric Smiles
c1(nc(nc(c1)Cl)C)N1CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.937835
LogD (pH = 7.4)
1.9483625
Log P
1.9484984
Molar Refractivity
57.0294
Polarizability
20.763744
Polar Surface Area
38.25
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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