Molecule

ID:84963

General Information
Structure
MolImage
Molecular Formula
C₄H₅Cl₂N₅O₈
Molecular Mass
322.0172
Exact Mass
320.95151751
Charge
0
InChI
InChI=1S/C4H5Cl2N5O8/c5-3(8(12)13,9(14)15)1-7-2-4(6,10(16)17)11(18)19/h7H,1-2H2
InChIKey
VFDVSEPFDVWDGT-UHFFFAOYSA-N
Canonic Smiles
ClC([N+](=O)[O-])([N+](=O)[O-])CNCC([N+](=O)[O-])([N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(C([N+](=O)[O-])(Cl)CNCC([N+](=O)[O-])([N+](=O)[O-])Cl)[O-]
Calculated Properties
JChem
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
1.0871465
LogD (pH = 7.4)
1.0947974
Log P
1.0948958
Molar Refractivity
58.1976
Polarizability
22.080399
Polar Surface Area
195.31
Rotatable Bonds
8
Lipinski's Rule of Five
true
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
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References
Bioactivity
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