Molecule

ID:32440

General Information
Structure
MolImage
Molecular Formula
C₅H₃ClN₂O₃
Molecular Mass
174.54192
Exact Mass
173.98321965
Charge
0
InChI
InChI=1S/C5H3ClN2O3/c6-3-1-7-2-4(5(3)9)8(10)11/h1-2H,(H,7,9)
InChIKey
VEOKYVSPRSTYHS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cncc(c1O)Cl
Isomeric Smiles
c1(cncc(c1O)[N+](=O)[O-])Cl
Calculated Properties
JChem
Acid pKa
5.945687
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8677139
LogD (pH = 7.4)
-0.20317647
Log P
0.99603695
Molar Refractivity
37.0073
Polarizability
14.060783
Polar Surface Area
76.26
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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