Molecule

ID:133573

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂S
Molecular Mass
157.19028
Exact Mass
157.01974947
Charge
0
InChI
InChI=1S/C6H7NO2S/c7-5(6(8)9)4-2-1-3-10-4/h1-3,5H,7H2,(H,8,9)/t5-/m1/s1
InChIKey
XLMSKXASROPJNG-RXMQYKEDSA-N
Canonic Smiles
OC(=O)[C@@H](c1cccs1)N
Isomeric Smiles
c1cc(sc1)[C@H](C(=O)O)N
Calculated Properties
JChem
Acid pKa
2.2779934
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.5555066
LogD (pH = 7.4)
-1.5967556
Log P
-1.5555933
Molar Refractivity
37.2512
Polarizability
14.768118
Polar Surface Area
63.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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