Molecule

ID:15577

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇Cl₂N₃
Molecular Mass
226.14668
Exact Mass
225.07995292
Charge
0
InChI
InChI=1S/C8H15N3.2ClH/c1-8-10-5-7-11(8)6-3-4-9-2;;/h5,7,9H,3-4,6H2,1-2H3;2*1H
InChIKey
VAUFKZQVEOTUPX-UHFFFAOYSA-N
Canonic Smiles
CNCCCn1ccnc1C.Cl.Cl
Isomeric Smiles
c1nc(n(c1)CCCNC)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-4.347909
LogD (pH = 7.4)
-3.138053
Log P
-0.10292709
Molar Refractivity
45.94
Polarizability
17.717506
Polar Surface Area
29.85
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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