Molecule

ID:46812

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇Cl₂N₃O
Molecular Mass
278.17818
Exact Mass
277.07486754
Charge
0
InChI
InChI=1S/C11H16ClN3O.ClH/c12-10-6-11(15-8-14-10)16-5-3-9-2-1-4-13-7-9;/h6,8-9,13H,1-5,7H2;1H
InChIKey
DTKJLDRLHDTALZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc(c1)OCCC1CCCNC1.Cl
Isomeric Smiles
n1c(cc(nc1)OCCC1CNCCC1)Cl.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3746583
LogD (pH = 7.4)
-0.9986008
Log P
1.8596712
Molar Refractivity
64.9405
Polarizability
24.864721
Polar Surface Area
47.04
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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