Molecule

ID:4102

General Information
Structure
Molecular Formula
C₁₀H₁₃NO₂S
Molecular Mass
211.28072
Exact Mass
211.06669966
Charge
0
InChI
InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1
InChIKey
GHBAYRBVXCRIHT-SECBINFHSA-N
Canonic Smiles
N[C@@H](C(=O)O)CSCc1ccccc1
Isomeric Smiles
N[C@H](CSCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4173224
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7841049
LogD (pH = 7.4)
-0.7911801
Log P
-0.7841061
Molar Refractivity
57.5364
Polarizability
22.791697
Polar Surface Area
63.32
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.84
LOG S
-2.3
Solubility (Water)
1.07e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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