Molecule

ID:62984

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉Cl₂N₅
Molecular Mass
328.24016
Exact Mass
327.10175099
Charge
0
InChI
InChI=1S/C14H17N5.2ClH/c1-3-8-15-11(5-1)12-7-10-17-14(18-12)19-13-6-2-4-9-16-13;;/h2,4,6-7,9-11,15H,1,3,5,8H2,(H,16,17,18,19);2*1H
InChIKey
SYESHBCFYPMLKK-UHFFFAOYSA-N
Canonic Smiles
C1CCC(NC1)c1ccnc(n1)Nc1ccccn1.Cl.Cl
Isomeric Smiles
c1(nc(C2NCCCC2)ccn1)Nc1ncccc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
9.946304
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.45616317
LogD (pH = 7.4)
1.3280693
Log P
2.1281555
Molar Refractivity
73.9242
Polarizability
28.37255
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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