Molecule
ID:122715
General Information
Molecular Formula
C₈H₉NO₃S
Molecular Mass
199.22696
Exact Mass
199.03031415
Charge
0
InChI
InChI=1S/C8H9NO3S/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-3,5,7,9H,4H2,(H,10,11)/t5-,7?/m0/s1
InChIKey
VYGBVPOHBURDGB-DSEUIKHZSA-N
Canonic Smiles
OC(=O)[C@@H]1CSC(N1)c1ccco1
Isomeric Smiles
N1[C@H](C(=O)O)CSC1c1occc1
Calculated Properties
JChem
Acid pKa
2.6899345
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0892586
LogD (pH = 7.4)
-2.3466933
Log P
-0.9000982
Molar Refractivity
47.6623
Polarizability
19.00626
Polar Surface Area
62.47
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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