Molecule

ID:15699

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈Cl₂N₂O₂
Molecular Mass
293.18952
Exact Mass
292.07453319
Charge
0
InChI
InChI=1S/C12H16N2O2.2ClH/c15-12(16)10-4-7-14(8-5-10)9-11-3-1-2-6-13-11;;/h1-3,6,10H,4-5,7-9H2,(H,15,16);2*1H
InChIKey
XNUBWXYZWKFMLX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)Cc1ccccn1.Cl.Cl
Isomeric Smiles
c1ccc(nc1)CN1CCC(CC1)C(=O)O.Cl.Cl
Calculated Properties
JChem
Acid pKa
3.653079
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8635168
LogD (pH = 7.4)
-1.9537811
Log P
-1.8630593
Molar Refractivity
60.3035
Polarizability
23.629528
Polar Surface Area
53.43
Rotatable Bonds
3
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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