Molecule

ID:18982

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇Cl₂N₃
Molecular Mass
226.14668
Exact Mass
225.07995292
Charge
0
InChI
InChI=1S/C8H15N3.2ClH/c1-7-6-8(2)11(10-7)5-3-4-9;;/h6H,3-5,9H2,1-2H3;2*1H
InChIKey
KAYWQJQXFQNLMD-UHFFFAOYSA-N
Canonic Smiles
NCCCn1nc(cc1C)C.Cl.Cl
Isomeric Smiles
n1n(c(cc1C)C)CCCN.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-3.033888
LogD (pH = 7.4)
-2.669916
Log P
-0.004986704
Molar Refractivity
57.5178
Polarizability
17.629017
Polar Surface Area
43.84
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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