Molecule

ID:34152

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇Cl₂N₅
Molecular Mass
302.20288
Exact Mass
301.08610093
Charge
0
InChI
InChI=1S/C12H15N5.2ClH/c1-2-6-14-10(3-1)12-15-11(16-17-12)9-4-7-13-8-5-9;;/h1-3,6,9,13H,4-5,7-8H2,(H,15,16,17);2*1H
InChIKey
JNWFVCHXZZYQFU-UHFFFAOYSA-N
Canonic Smiles
N1CCC(CC1)c1nnc([nH]1)c1ccccn1.Cl.Cl
Isomeric Smiles
c1([nH]c(nn1)c1ncccc1)C1CCNCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
8.990686
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.903424
LogD (pH = 7.4)
-2.1822457
Log P
-0.66299987
Molar Refractivity
76.674
Polarizability
25.56963
Polar Surface Area
66.49
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
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Molecule Details
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References
Bioactivity
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