Molecule

ID:102510

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃Cl₂N₃O
Molecular Mass
214.09292
Exact Mass
213.04356741
Charge
0
InChI
InChI=1S/C6H11N3O.2ClH/c7-5(3-10)1-6-2-8-4-9-6;;/h2,4-5,10H,1,3,7H2,(H,8,9);2*1H
InChIKey
FRCAFNBBXRWXQA-UHFFFAOYSA-N
Canonic Smiles
OCC(Cc1nc[nH]c1)N.Cl.Cl
Isomeric Smiles
Cl.Cl.NC(CO)Cc1c[nH]cn1
Calculated Properties
JChem
Acid pKa
14.317252
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-4.8989964
LogD (pH = 7.4)
-3.1537137
Log P
-1.3313061
Molar Refractivity
37.6259
Polarizability
14.748323
Polar Surface Area
74.93
Rotatable Bonds
3
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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