Molecule

ID:55487

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇Cl₂N₃
Molecular Mass
238.15738
Exact Mass
237.07995292
Charge
0
InChI
InChI=1S/C9H15N3.2ClH/c1-9(3-6-10-7-4-9)8-2-5-11-12-8;;/h2,5,10H,3-4,6-7H2,1H3,(H,11,12);2*1H
InChIKey
WUOXZJHVPRALST-UHFFFAOYSA-N
Canonic Smiles
CC1(CCNCC1)c1ccn[nH]1.Cl.Cl
Isomeric Smiles
N1CCC(CC1)(C)c1[nH]ncc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.370323
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.6194022
LogD (pH = 7.4)
-1.9574739
Log P
0.60254294
Molar Refractivity
49.519
Polarizability
18.901798
Polar Surface Area
40.71
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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