Molecule

ID:38273

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅Cl₂N₃
Molecular Mass
236.1415
Exact Mass
235.06430286
Charge
0
InChI
InChI=1S/C9H13N3.2ClH/c1-2-8(6-10-4-1)9-3-5-11-7-12-9;;/h3,5,7-8,10H,1-2,4,6H2;2*1H
InChIKey
YEWKPESOCVCXLE-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CN1)c1ccncn1.Cl.Cl
Isomeric Smiles
n1c(C2CNCCC2)ccnc1.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.7507997
LogD (pH = 7.4)
-1.7685825
Log P
0.44059098
Molar Refractivity
47.5914
Polarizability
18.463606
Polar Surface Area
37.81
Rotatable Bonds
1
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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