Molecule

ID:102381

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄Cl₂N₆O₂Zn
Molecular Mass
362.52176
Exact Mass
359.98467108
Charge
0
InChI
InChI=1S/2C4H7N3O.2ClH.Zn/c2*1-7-2-3(8)6-4(7)5;;;/h2*2H2,1H3,(H2,5,6,8);2*1H;/q;;;;+2/p-2
InChIKey
SDBNHMFCQJHUNL-UHFFFAOYSA-L
Canonic Smiles
O=C1N=C(N(C1)C)N.O=C1N=C(N(C1)C)N.Cl[Zn]Cl
Isomeric Smiles
CN1CC(=O)N=C1N.CN1CC(=O)N=C1N.Cl[Zn]Cl
Calculated Properties
JChem
Acid pKa
5.580589
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7336907
LogD (pH = 7.4)
-3.258215
Log P
-1.4594195
Molar Refractivity
28.32
Polarizability
10.516907
Polar Surface Area
58.69
Rotatable Bonds
0
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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