Molecule

ID:81104

General Information
Structure
MolImage
Molecular Formula
C₉H₇Cl₃N₄O₃
Molecular Mass
325.53588
Exact Mass
323.95837314
Charge
0
InChI
InChI=1S/C9H7Cl3N4O3/c1-15(14-9(17)6(10)7(11)12)8-5(16(18)19)3-2-4-13-8/h2-4H,1H3,(H,14,17)
InChIKey
KATDWEJYKOJHJN-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(C(=O)NN(c1ncccc1[N+](=O)[O-])C)Cl)Cl
Isomeric Smiles
[N+](=O)(c1cccnc1N(NC(=O)C(=C(Cl)Cl)Cl)C)[O-]
Calculated Properties
JChem
Acid pKa
8.812704
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.3349724
LogD (pH = 7.4)
2.3206096
Log P
2.3351738
Molar Refractivity
93.2717
Polarizability
26.706203
Polar Surface Area
91.05
Rotatable Bonds
4
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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