Molecule

ID:102490

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄N₂O₃S
Molecular Mass
206.26266
Exact Mass
206.07251332
Charge
0
InChI
InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKey
PFMUCCYYAAFKTH-YFKPBYRVSA-N
Canonic Smiles
CSCC[C@@H](C(=O)O)NC(=O)CN
Isomeric Smiles
CSCC[C@H](NC(=O)CN)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7295473
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.299071
LogD (pH = 7.4)
-3.3605871
Log P
-3.296963
Molar Refractivity
50.3895
Polarizability
20.014402
Polar Surface Area
92.42
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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