Molecule

ID:48013

General Information
Structure
MolImage
Molecular Formula
C₉H₂₂Cl₂N₂O
Molecular Mass
245.18978
Exact Mass
244.11091869
Charge
0
InChI
InChI=1S/C9H20N2O.2ClH/c1-2-11(7-8-12)9-3-5-10-6-4-9;;/h9-10,12H,2-8H2,1H3;2*1H
InChIKey
IGSGEPQIPQKWKH-UHFFFAOYSA-N
Canonic Smiles
OCCN(C1CCNCC1)CC.Cl.Cl
Isomeric Smiles
N1CCC(N(CCO)CC)CC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.592767
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-6.282527
LogD (pH = 7.4)
-4.0848536
Log P
-0.4993664
Molar Refractivity
51.1854
Polarizability
20.25109
Polar Surface Area
35.5
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
Molecule Details
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References
Bioactivity
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