Molecule

ID:46818

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃Cl₂N₃O
Molecular Mass
250.12502
Exact Mass
249.04356741
Charge
0
InChI
InChI=1S/C9H12ClN3O.ClH/c10-8-4-12-5-9(13-8)14-6-7-1-2-11-3-7;/h4-5,7,11H,1-3,6H2;1H
InChIKey
WXIXQAWOJAZYPN-UHFFFAOYSA-N
Canonic Smiles
Clc1cncc(n1)OCC1CNCC1.Cl
Isomeric Smiles
n1c(OCC2CNCC2)cncc1Cl.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.7393172
LogD (pH = 7.4)
-2.5806935
Log P
0.50025606
Molar Refractivity
54.6616
Polarizability
21.211124
Polar Surface Area
47.04
Rotatable Bonds
3
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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