Molecule
ID:57533
General Information
Molecular Formula
C₈H₉NO₃S
Molecular Mass
199.22696
Exact Mass
199.03031415
Charge
0
InChI
InChI=1S/C8H9NO3S/c9-7-6(8(10)11)4-1-2-12-3-5(4)13-7/h1-3,9H2,(H,10,11)
InChIKey
PISWGKLHWQOPNZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(N)sc2c1CCOC2
Isomeric Smiles
s1c(c(c2c1COCC2)C(=O)O)N
Calculated Properties
JChem
Acid pKa
4.15051
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.080814846
LogD (pH = 7.4)
-1.6200665
Log P
1.4464453
Molar Refractivity
48.9411
Polarizability
18.007849
Polar Surface Area
72.55
Rotatable Bonds
1
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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