Molecule

ID:18804

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)5-4-9-3;;/h6,9H,4-5H2,1-3H3;2*1H
InChIKey
BCDDYXUHEHAODZ-UHFFFAOYSA-N
Canonic Smiles
CNCCn1nc(cc1C)C.Cl.Cl
Isomeric Smiles
c1c(nn(c1C)CCNC)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.8360453
LogD (pH = 7.4)
-1.937002
Log P
0.36763394
Molar Refractivity
57.427
Polarizability
17.628962
Polar Surface Area
29.85
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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