Molecule

ID:48114

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₉Cl₂N₃O
Molecular Mass
314.29486
Exact Mass
313.16876792
Charge
0
InChI
InChI=1S/C13H27N3O.2ClH/c17-11-10-16-8-6-15(7-9-16)5-3-13-2-1-4-14-12-13;;/h13-14,17H,1-12H2;2*1H
InChIKey
NYNDGYDSATZOTQ-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)CCC1CCCNC1.Cl.Cl
Isomeric Smiles
N1(CCC2CNCCC2)CCN(CC1)CCO.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.5931015
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-6.4654026
LogD (pH = 7.4)
-4.436591
Log P
-0.10388537
Molar Refractivity
71.9059
Polarizability
28.418837
Polar Surface Area
38.74
Rotatable Bonds
5
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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