Molecule

ID:90443

General Information
Structure
MolImage
Molecular Formula
C₅H₃ClN₂O₃
Molecular Mass
174.54192
Exact Mass
173.98321965
Charge
0
InChI
InChI=1S/C5H3ClN2O3/c6-3-1-5(9)7-2-4(3)8(10)11/h1-2H,(H,7,9)
InChIKey
VZBXTOUZMQUTIQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnc(cc1Cl)O
Isomeric Smiles
n1c(cc(c(c1)[N+](=O)[O-])Cl)O
Calculated Properties
JChem
Acid pKa
8.335564
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5898701
LogD (pH = 7.4)
1.543578
Log P
1.5904945
Molar Refractivity
37.3208
Polarizability
14.065086
Polar Surface Area
76.26
Rotatable Bonds
1
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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