Molecule

ID:4344

General Information
Structure
Molecular Formula
C₁₀H₁₆N₂O₃S
Molecular Mass
244.31064
Exact Mass
244.08816338
Charge
0
InChI
InChI=1S/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1
InChIKey
FHWOAQCPEFTDOQ-LURJTMIESA-N
Canonic Smiles
OC(=O)[C@H](Cc1c([O-])nsc1C(C)(C)C)[NH3+]
Isomeric Smiles
OC(=O)[C@H](Cc1c(snc1[O-])C(C)(C)C)[NH3+]
Calculated Properties
JChem
Acid pKa
2.289408
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.24614586
LogD (pH = 7.4)
-0.29339835
Log P
-0.24645717
Molar Refractivity
83.6448
Polarizability
23.32029
Polar Surface Area
100.89
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.01
LOG S
-3.88
Solubility (Water)
3.94e-02 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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