Molecule

ID:7833

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂S
Molecular Mass
193.22238
Exact Mass
193.01974947
Charge
0
InChI
InChI=1S/C9H7NO2S/c1-12-9(11)7-3-2-4-8(5-7)10-6-13/h2-5H,1H3
InChIKey
NQXFZEJJHPUMMF-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1cccc(c1)C(=O)OC
Isomeric Smiles
c1cc(cc(c1)N=C=S)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9985473
LogD (pH = 7.4)
2.998548
Log P
2.998548
Molar Refractivity
55.1462
Polarizability
20.439806
Polar Surface Area
38.66
Rotatable Bonds
3
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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