Molecule

ID:40747

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₂O₃
Molecular Mass
200.5792
Exact Mass
199.99886971
Charge
0
InChI
InChI=1S/C7H5ClN2O3/c8-6-2-1-5(4-9-11)3-7(6)10(12)13/h1-4,11H/b9-4+
InChIKey
ONIQTTDQIOTCLD-RUDMXATFSA-N
Canonic Smiles
O/N=C/c1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
c1c(c(cc(c1)/C=N/O)[N+](=O)[O-])Cl
Calculated Properties
JChem
Acid pKa
6.3812704
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1858582
LogD (pH = 7.4)
1.1994573
Log P
2.2392569
Molar Refractivity
48.5932
Polarizability
17.495134
Polar Surface Area
78.41
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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