Molecule

ID:6233

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₂S
Molecular Mass
196.26608
Exact Mass
196.05580062
Charge
0
InChI
InChI=1S/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-6,11H,1H2,2-3H3/b6-5+/t10-/m1/s1
InChIKey
TXGVAQMIEXZDPM-BRAIEQGRSA-N
Canonic Smiles
C=C/C=C/[C@@]1(C)SC(=O)C(=C1O)C
Isomeric Smiles
O=C1S[C@@](C)(C(=C1C)O)/C=C/C=C
Calculated Properties
JChem
Acid pKa
6.762742
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.28034
LogD (pH = 7.4)
1.5766276
Log P
2.3034241
Molar Refractivity
57.7298
Polarizability
21.493107
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.93
LOG S
-2.53
Solubility (Water)
5.82e-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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