Molecule

ID:24543

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃Cl₂N₃
Molecular Mass
234.12562
Exact Mass
233.04865279
Charge
0
InChI
InChI=1S/C9H11N3.2ClH/c10-6-5-9-11-7-3-1-2-4-8(7)12-9;;/h1-4H,5-6,10H2,(H,11,12);2*1H
InChIKey
LKFGBWROFLZYQJ-UHFFFAOYSA-N
Canonic Smiles
NCCc1nc2c([nH]1)cccc2.Cl.Cl
Isomeric Smiles
n1c([nH]c2c1cccc2)CCN.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.44103
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.6202161
LogD (pH = 7.4)
-1.5100294
Log P
0.6954516
Molar Refractivity
47.4683
Polarizability
19.825495
Polar Surface Area
54.7
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
No Data Available
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Molecule Details
References
Bioactivity
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