Molecule
ID:40474
General Information
Molecular Formula
C₉H₁₁NO₃S
Molecular Mass
213.25354
Exact Mass
213.04596422
Charge
0
InChI
InChI=1S/C9H11NO3S/c1-2-13-8(11)6-10-9(12)7-4-3-5-14-7/h3-5H,2,6H2,1H3,(H,10,12)
InChIKey
XXQPNHJALVNVJT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CNC(=O)c1cccs1
Isomeric Smiles
C(=O)(c1sccc1)NCC(=O)OCC
Calculated Properties
JChem
Acid pKa
14.076286
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.94112885
LogD (pH = 7.4)
0.9411288
Log P
0.94112885
Molar Refractivity
52.5253
Polarizability
20.065647
Polar Surface Area
55.4
Rotatable Bonds
5
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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