Molecule

ID:55802

General Information
Structure
Molecular Formula
C₈H₁₆ClN₃O₂
Molecular Mass
221.68454
Exact Mass
221.09310445
Charge
0
InChI
InChI=1S/C8H15N3O2.ClH/c1-3-12-6-8-10-7(11-13-8)4-5-9-2;/h9H,3-6H2,1-2H3;1H
InChIKey
KDVLJNIEIFQRFE-UHFFFAOYSA-N
Canonic Smiles
CNCCc1noc(n1)COCC.Cl
Isomeric Smiles
n1oc(nc1CCNC)COCC.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.946171
LogD (pH = 7.4)
-1.663315
Log P
0.307042
Molar Refractivity
49.7749
Polarizability
18.669777
Polar Surface Area
60.18
Rotatable Bonds
6
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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