Molecule

ID:58451

General Information
Structure
MolImage
Molecular Formula
C₇H₃ClN₂O₂S
Molecular Mass
214.62892
Exact Mass
213.96037603
Charge
0
InChI
InChI=1S/C7H3ClN2O2S/c8-6-2-1-5(13-4-9)3-7(6)10(11)12/h1-3H
InChIKey
GRHGJYAFPDLXHM-UHFFFAOYSA-N
Canonic Smiles
N#CSc1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
c1cc(c(cc1SC#N)[N+](=O)[O-])Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8146744
LogD (pH = 7.4)
2.8146744
Log P
2.8146744
Molar Refractivity
52.0529
Polarizability
18.963104
Polar Surface Area
69.61
Rotatable Bonds
2
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
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References
Bioactivity
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