Molecule

ID:2414

General Information
Structure
MolImage
Molecular Formula
C₅H₁₄N₂O₄S₂
Molecular Mass
230.30566
Exact Mass
230.03949894
Charge
0
InChI
InChI=1S/C5H14N2O4S2/c6-4(5(8)9)3-12-1-2-13(7,10)11/h4,10-11H,1-3,6-7H2,(H,8,9)/t4-/m1/s1
InChIKey
YTCWCYHVPRUAOX-SCSAIBSYSA-N
Canonic Smiles
OC(=O)[C@@H](CSCCS(O)(O)N)N
Isomeric Smiles
N[C@H](CSCCS(N)(O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8665273
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-7.4229646
LogD (pH = 7.4)
-6.0184555
Log P
-4.6375055
Molar Refractivity
52.727
Polarizability
21.720695
Polar Surface Area
129.8
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.87
LOG S
-1.71
Solubility (Water)
4.45e+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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