Molecule

ID:33434

General Information
Structure
Molecular Formula
C₉H₁₆ClN₃O
Molecular Mass
217.69584
Exact Mass
217.09818983
Charge
0
InChI
InChI=1S/C9H15N3O.ClH/c1-10-6-8-11-9(13-12-8)7-4-2-3-5-7;/h7,10H,2-6H2,1H3;1H
InChIKey
CQBBREUPFOJJNH-UHFFFAOYSA-N
Canonic Smiles
CNCc1noc(n1)C1CCCC1.Cl
Isomeric Smiles
n1c(onc1CNC)C1CCCC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.104331106
LogD (pH = 7.4)
1.4233159
Log P
1.5517229
Molar Refractivity
50.4747
Polarizability
19.058853
Polar Surface Area
50.95
Rotatable Bonds
3
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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