Molecule

ID:62588

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆Cl₂N₄O
Molecular Mass
315.19834
Exact Mass
314.07011651
Charge
0
InChI
InChI=1S/C13H14N4O.2ClH/c18-13-10-3-7-15-8-4-11(10)16-12(17-13)9-1-5-14-6-2-9;;/h1-2,5-6,15H,3-4,7-8H2,(H,16,17,18);2*1H
InChIKey
KATHAYDAALRZFL-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(nc2c1CCNCC2)c1ccncc1.Cl.Cl
Isomeric Smiles
n1c(nc2c(c1O)CCNCC2)c1ccncc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.564203
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.7535846
LogD (pH = 7.4)
-0.28154197
Log P
1.417023
Molar Refractivity
79.0057
Polarizability
26.530355
Polar Surface Area
70.93
Rotatable Bonds
1
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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