Molecule

ID:77378

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂S
Molecular Mass
171.21686
Exact Mass
171.03539953
Charge
0
InChI
InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m1/s1
InChIKey
WTOFYLAWDLQMBZ-ZCFIWIBFSA-N
Canonic Smiles
OC(=O)[C@@H](Cc1cccs1)N
Isomeric Smiles
N[C@H](Cc1cccs1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6036458
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2710459
LogD (pH = 7.4)
-1.2759845
Log P
-1.2708825
Molar Refractivity
42.1166
Polarizability
16.592852
Polar Surface Area
63.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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