Molecule

ID:2662

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₂S
Molecular Mass
196.26608
Exact Mass
196.05580062
Charge
0
InChI
InChI=1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/t9-/m1/s1
InChIKey
ZUEBVBPVXLQMQR-SECBINFHSA-N
Canonic Smiles
SC[C@H](C(=O)O)Cc1ccccc1
Isomeric Smiles
C(=O)(O)[C@H](Cc1ccccc1)CS
Calculated Properties
JChem
Acid pKa
4.627278
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6427408
LogD (pH = 7.4)
-0.13489932
Log P
2.5691473
Molar Refractivity
54.3444
Polarizability
21.257816
Polar Surface Area
37.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.39
LOG S
-2.85
Solubility (Water)
2.80e-01 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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