Molecule

ID:38249

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇Cl₂N₃
Molecular Mass
274.18948
Exact Mass
273.07995292
Charge
0
InChI
InChI=1S/C12H15N3.2ClH/c1-4-10(8-13-5-1)11-7-9-3-2-6-14-12(9)15-11;;/h2-3,6-7,10,13H,1,4-5,8H2,(H,14,15);2*1H
InChIKey
QUMFUHSMDXBITD-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CN1)c1cc2c([nH]1)nccc2.Cl.Cl
Isomeric Smiles
c1([nH]c2c(c1)cccn2)C1CNCCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.476038
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.02668
LogD (pH = 7.4)
-1.2514212
Log P
1.2104665
Molar Refractivity
60.2169
Polarizability
23.924595
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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