Molecule

ID:67416

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClNO₄
Molecular Mass
201.56396
Exact Mass
200.98288529
Charge
0
InChI
InChI=1S/C7H4ClNO4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,(H,10,11)
InChIKey
TZPGGFYKIOBMCN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)Cl)[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1cc(c(cc1)[N+](=O)[O-])Cl)O
Calculated Properties
JChem
Acid pKa
2.9944112
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.29280952
LogD (pH = 7.4)
-1.3003939
Log P
2.1748576
Molar Refractivity
44.4395
Polarizability
16.664505
Polar Surface Area
80.44
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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