Molecule

ID:62995

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇Cl₂N₅
Molecular Mass
314.21358
Exact Mass
313.08610093
Charge
0
InChI
InChI=1S/C13H15N5.2ClH/c1-2-7-15-12(5-1)18-13-16-9-6-11(17-13)10-4-3-8-14-10;;/h1-2,5-7,9-10,14H,3-4,8H2,(H,15,16,17,18);2*1H
InChIKey
JKUKVKZISJEFNU-UHFFFAOYSA-N
Canonic Smiles
C1CNC(C1)c1ccnc(n1)Nc1ccccn1.Cl.Cl
Isomeric Smiles
c1(nc(C2NCCC2)ccn1)Nc1ncccc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
10.007515
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.3685061
LogD (pH = 7.4)
0.027566008
Log P
1.4211886
Molar Refractivity
69.3232
Polarizability
26.5303
Polar Surface Area
62.73
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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