Molecule
ID:43320
General Information
Molecular Formula
C₉H₇NO₂S
Molecular Mass
193.22238
Exact Mass
193.01974947
Charge
0
InChI
InChI=1S/C9H7NO2S/c1-12-9(11)7-5-6-3-2-4-10-8(6)13-7/h2-5H,1H3
InChIKey
SUHXBEISAFXKIN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c(s1)nccc2
Isomeric Smiles
c1(sc2c(c1)cccn2)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.13459
LogD (pH = 7.4)
2.1349719
Log P
2.1349766
Molar Refractivity
49.0032
Polarizability
19.397554
Polar Surface Area
39.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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