Molecule

ID:62017

General Information
Structure
MolImage
Molecular Formula
C₇H₁₈Cl₂N₂O
Molecular Mass
217.13662
Exact Mass
216.07961857
Charge
0
InChI
InChI=1S/C7H16N2O.2ClH/c1-9-3-2-8-4-7(5-9)6-10;;/h7-8,10H,2-6H2,1H3;2*1H
InChIKey
BTIKSJGXYAYJLA-UHFFFAOYSA-N
Canonic Smiles
OCC1CNCCN(C1)C.Cl.Cl
Isomeric Smiles
N1(CC(CNCC1)CO)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.39174
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-5.865614
LogD (pH = 7.4)
-3.6174107
Log P
-0.98207504
Molar Refractivity
41.5932
Polarizability
16.56564
Polar Surface Area
35.5
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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