Molecule

ID:67418

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClNO₄
Molecular Mass
201.56396
Exact Mass
200.98288529
Charge
0
InChI
InChI=1S/C7H4ClNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)
InChIKey
JRQDVRIQJJPHEQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1Cl)[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1c(c(ccc1)[N+](=O)[O-])Cl)O
Calculated Properties
JChem
Acid pKa
2.5462775
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.67704564
LogD (pH = 7.4)
-1.3345051
Log P
2.1748576
Molar Refractivity
44.4395
Polarizability
16.68032
Polar Surface Area
80.44
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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