Molecule

ID:115767

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(13-12-8)14-7-3-5-11-6-4-7/h1-2,7,11H,3-6H2
InChIKey
HZJIMSRPPBRERY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)OC1CCNCC1
Isomeric Smiles
n1nc(Cl)ccc1OC1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.5268223
LogD (pH = 7.4)
-1.6824346
Log P
0.68056977
Molar Refractivity
56.5636
Polarizability
21.212044
Polar Surface Area
47.04
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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