Molecule

ID:75472

General Information
Structure
MolImage
Molecular Formula
C₉H₄ClNO₄
Molecular Mass
225.58536
Exact Mass
224.98288529
Charge
0
InChI
InChI=1S/C9H4ClNO4/c10-7-5-3-1-2-4-6(5)15-9(12)8(7)11(13)14/h1-4H
InChIKey
OFLRQEKOAGDHKT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(=O)oc2c(c1Cl)cccc2
Isomeric Smiles
o1c(=O)c(c(c2c1cccc2)Cl)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.707711
LogD (pH = 7.4)
1.707711
Log P
1.707711
Molar Refractivity
51.5543
Polarizability
19.604053
Polar Surface Area
69.44
Rotatable Bonds
1
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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