Molecule

ID:37531

General Information
Structure
MolImage
Molecular Formula
C₇H₁₅Cl₂N₃O
Molecular Mass
228.1195
Exact Mass
227.05921748
Charge
0
InChI
InChI=1S/C7H13N3O.2ClH/c1-10-6-7(5-9-10)4-8-2-3-11;;/h5-6,8,11H,2-4H2,1H3;2*1H
InChIKey
IYWMFXQVHOXHRR-UHFFFAOYSA-N
Canonic Smiles
OCCNCc1cnn(c1)C.Cl.Cl
Isomeric Smiles
c1c(cnn1C)CNCCO.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.601624
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.5899835
LogD (pH = 7.4)
-1.9449421
Log P
-0.7306473
Molar Refractivity
54.5017
Polarizability
16.570585
Polar Surface Area
50.08
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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