Molecule

ID:38248

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇Cl₂N₃
Molecular Mass
274.18948
Exact Mass
273.07995292
Charge
0
InChI
InChI=1S/C12H15N3.2ClH/c1-2-10-8-11(15-12(10)14-5-1)9-3-6-13-7-4-9;;/h1-2,5,8-9,13H,3-4,6-7H2,(H,14,15);2*1H
InChIKey
HTOFEQOONPTXPU-UHFFFAOYSA-N
Canonic Smiles
N1CCC(CC1)c1cc2c([nH]1)nccc2.Cl.Cl
Isomeric Smiles
[nH]1c(cc2c1nccc2)C1CCNCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.59486
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.0831087
LogD (pH = 7.4)
-1.4583027
Log P
1.1689098
Molar Refractivity
60.3157
Polarizability
23.924923
Polar Surface Area
40.71
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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