Molecule

ID:12501

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉Cl₂N₃
Molecular Mass
288.21606
Exact Mass
287.09560298
Charge
0
InChI
InChI=1S/C13H17N3.2ClH/c14-10-6-7-11-12(8-10)16-13(15-11)9-4-2-1-3-5-9;;/h6-9H,1-5,14H2,(H,15,16);2*1H
InChIKey
OYXPINBAQOCLKI-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nc([nH]2)C1CCCCC1.Cl.Cl
Isomeric Smiles
C1CCCCC1c1nc2c([nH]1)ccc(c2)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.35182
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.3300706
LogD (pH = 7.4)
2.3178961
Log P
2.667145
Molar Refractivity
65.3118
Polarizability
26.057005
Polar Surface Area
54.7
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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