Molecule

ID:101718

General Information
Structure
MolImage
Molecular Formula
C₉H₄ClNO₃S
Molecular Mass
241.65096
Exact Mass
240.96004167
Charge
0
InChI
InChI=1S/C9H4ClNO3S/c10-9(12)8-4-5-3-6(11(13)14)1-2-7(5)15-8/h1-4H
InChIKey
KOJDFXDLYGKDEK-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1cc2c(s1)ccc(c2)[N+](=O)[O-]
Isomeric Smiles
c1(sc2c(c1)cc([N+](=O)[O-])cc2)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1126068
LogD (pH = 7.4)
3.1126068
Log P
3.1126068
Molar Refractivity
57.6216
Polarizability
22.213583
Polar Surface Area
62.89
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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