Molecule

ID:104265

General Information
Structure
MolImage
Molecular Formula
C₆H₁₇Cl₂N₃O
Molecular Mass
218.12468
Exact Mass
217.07486754
Charge
0
InChI
InChI=1S/C6H15N3O.2ClH/c7-4-2-1-3-5(8)6(9)10;;/h5H,1-4,7-8H2,(H2,9,10);2*1H/t5-;;/m0../s1
InChIKey
AIYVJLPYZQDCKV-XRIGFGBMSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N)N.Cl.Cl
Isomeric Smiles
Cl.Cl.NCCCC[C@H](N)C(=O)N
Calculated Properties
JChem
Acid pKa
16.62664
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-7.2289443
LogD (pH = 7.4)
-5.201631
Log P
-1.5175546
Molar Refractivity
39.6317
Polarizability
16.04557
Polar Surface Area
95.13
Rotatable Bonds
5
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
References
Bioactivity
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