Molecule

ID:113009

General Information
Structure
MolImage
Molecular Formula
C₈H₅Cl₃N₂O₄
Molecular Mass
299.4953
Exact Mass
297.93148969
Charge
0
InChI
InChI=1S/C8H5Cl3N2O4/c1-3(14)4-2-5(6(15)8(9,10)11)12-7(4)13(16)17/h2,12H,1H3
InChIKey
YIGNPSISZDSTRS-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)(Cl)Cl)c1cc(c([nH]1)[N+](=O)[O-])C(=O)C
Isomeric Smiles
c1(c(cc([nH]1)C(=O)C(Cl)(Cl)Cl)C(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.7401621
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0084795
LogD (pH = 7.4)
0.959026
Log P
1.8700898
Molar Refractivity
63.5925
Polarizability
23.402237
Polar Surface Area
95.75
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
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Molecule Details
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References
Bioactivity
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