Molecule

ID:111637

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆ClN₅
Molecular Mass
229.70984
Exact Mass
229.10942322
Charge
0
InChI
InChI=1S/C9H15N5.ClH/c10-8-11-6-12-9(14-8)13-7-4-2-1-3-5-7;/h6-7H,1-5H2,(H3,10,11,12,13,14);1H
InChIKey
MEZQYQPWXDMEHX-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc(n1)NC1CCCCC1.Cl
Isomeric Smiles
Cl.Nc1ncnc(NC2CCCCC2)n1
Calculated Properties
JChem
Acid pKa
14.628854
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.375584
LogD (pH = 7.4)
1.6514354
Log P
1.6564268
Molar Refractivity
58.322
Polarizability
20.262327
Polar Surface Area
76.72
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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