Molecule

ID:120899

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁Cl₂N₃O
Molecular Mass
306.23134
Exact Mass
305.10616767
Charge
0
InChI
InChI=1S/C13H19N3O.2ClH/c17-13(15-12-4-2-1-3-5-12)6-9-16-10-7-14-8-11-16;;/h1-5,14H,6-11H2,(H,15,17);2*1H
InChIKey
ALWIMBAXWJSIEY-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1)CCN1CCNCC1.Cl.Cl
Isomeric Smiles
C(=O)(CCN1CCNCC1)Nc1ccccc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.143078
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.4492774
LogD (pH = 7.4)
-1.0998638
Log P
0.80353904
Molar Refractivity
69.8048
Polarizability
26.743464
Polar Surface Area
44.37
Rotatable Bonds
4
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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