Molecule

ID:130975

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClN₅O₆
Molecular Mass
347.71176
Exact Mass
347.06326087
Charge
0
InChI
InChI=1S/C6H6N4O4.C5H7NO2.ClH/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14;7-5(8)4-2-1-3-6-4;/h1-3,8H,7H2;3-4H,1-2H2,(H,7,8);1H
InChIKey
LALQGCDAINDVFO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCC=N1.NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-].Cl
Isomeric Smiles
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NN.C1CC(N=C1)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
12.44973
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.8387378
LogD (pH = 7.4)
1.8818111
Log P
1.8948568
Molar Refractivity
50.4141
Polarizability
16.839235
Polar Surface Area
129.69
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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