Molecule

ID:43751

General Information
Structure
Molecular Formula
C₅H₃ClN₂O₃
Molecular Mass
174.54192
Exact Mass
173.98321965
Charge
0
InChI
InChI=1S/C5H3ClN2O3/c6-4-1-3(8(10)11)2-7-5(4)9/h1-2H,(H,7,9)
InChIKey
GTOXJMNILNYXLE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnc(c(c1)Cl)O
Isomeric Smiles
c1c(cnc(c1Cl)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
7.63881
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5874016
LogD (pH = 7.4)
1.3966608
Log P
1.5904945
Molar Refractivity
37.3208
Polarizability
14.0640955
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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