Molecule

ID:3844

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄CuN₈O₂+
Molecular Mass
365.83796
Exact Mass
365.05356923
Charge
1
InChI
InChI=1S/4C3H3N2.Cu.2H2O/c4*1-2-5-3-4-1;;;/h4*1-3H;;2*1H2/q4*-1;+7;;/p-2
InChIKey
ZBGFHAOHCLIAFH-UHFFFAOYSA-L
Canonic Smiles
O[Cu+](n1cncc1)(n1cncc1)(n1cncc1)(n1cncc1)O
Isomeric Smiles
O[Cu+](O)(n1ccnc1)(n1ccnc1)(n1ccnc1)n1ccnc1
Calculated Properties
JChem
Acid pKa
12.375101
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-4.702016
LogD (pH = 7.4)
-2.79278
Log P
-2.724
Molar Refractivity
83.6232
Polarizability
32.485443
Polar Surface Area
111.74
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.58
LOG S
-2.62
Solubility (Water)
9.68e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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