Molecule

ID:62978

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇Cl₂N₃
Molecular Mass
238.15738
Exact Mass
237.07995292
Charge
0
InChI
InChI=1S/C9H15N3.2ClH/c1-7-6-11-12-9(7)8-2-4-10-5-3-8;;/h6,8,10H,2-5H2,1H3,(H,11,12);2*1H
InChIKey
GRJMHHBGRVQXSQ-UHFFFAOYSA-N
Canonic Smiles
Cc1c[nH]nc1C1CCNCC1.Cl.Cl
Isomeric Smiles
c1(n[nH]cc1C)C1CCNCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
16.384823
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.1902213
LogD (pH = 7.4)
-1.4398615
Log P
1.0257993
Molar Refractivity
49.8097
Polarizability
18.82339
Polar Surface Area
40.71
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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