Molecule

ID:46814

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃Cl₂N₃O
Molecular Mass
250.12502
Exact Mass
249.04356741
Charge
0
InChI
InChI=1S/C9H12ClN3O.ClH/c10-8-3-9(13-6-12-8)14-5-7-1-2-11-4-7;/h3,6-7,11H,1-2,4-5H2;1H
InChIKey
ZIEANXKKRDWOBY-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc(c1)OCC1CNCC1.Cl
Isomeric Smiles
n1c(cc(nc1)Cl)OCC1CNCC1.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.2274895
LogD (pH = 7.4)
-2.068859
Log P
1.0120906
Molar Refractivity
55.6397
Polarizability
21.199532
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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