Molecule

ID:70680

General Information
Structure
MolImage
Molecular Formula
C₆H₃ClN₂O₄
Molecular Mass
202.55202
Exact Mass
201.97813427
Charge
0
InChI
InChI=1S/C6H3ClN2O4/c7-5-4(9(12)13)1-3(2-8-5)6(10)11/h1-2H,(H,10,11)
InChIKey
HCRHNMXCDNACMH-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cnc1Cl)C(=O)O
Isomeric Smiles
C(=O)(c1cc(c(nc1)Cl)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
3.6683123
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.652054
LogD (pH = 7.4)
-2.1406007
Log P
1.1773623
Molar Refractivity
43.3439
Polarizability
15.939802
Polar Surface Area
93.33
Rotatable Bonds
2
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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