Molecule

ID:83102

General Information
Structure
Molecular Formula
C₁₂H₁₃ClN₄O₅
Molecular Mass
328.70842
Exact Mass
328.05744722
Charge
0
InChI
InChI=1S/C12H13ClN4O5/c13-9-2-1-8(7-10(9)17(20)21)11(18)14-12(19)15-16-3-5-22-6-4-16/h1-2,7H,3-6H2,(H2,14,15,18,19)
InChIKey
QFWBGJYGPYAHEH-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)NN1CCOCC1
Isomeric Smiles
[N+](=O)(c1cc(ccc1Cl)C(=O)NC(=O)NN1CCOCC1)[O-]
Calculated Properties
JChem
Acid pKa
9.692966
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.6737433
LogD (pH = 7.4)
0.6716516
Log P
0.67377174
Molar Refractivity
77.6764
Polarizability
29.014303
Polar Surface Area
116.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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