Molecule

ID:3383

General Information
Structure
Molecular Formula
C₅H₁₂BNO₄S
Molecular Mass
193.02908
Exact Mass
193.05800927
Charge
0
InChI
InChI=1S/C5H12BNO4S/c7-4(5(8)9)3-12-2-1-6(10)11/h4,10-11H,1-3,7H2,(H,8,9)/t4-/m0/s1
InChIKey
OTJHLDXXJHAZTN-BYPYZUCNSA-N
Canonic Smiles
OB(CCSC[C@@H](C(=O)O)N)O
Isomeric Smiles
N[C@@H](CSCCB(O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8414152
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.3069556
LogD (pH = 7.4)
-3.3134878
Log P
-3.307054
Molar Refractivity
41.5331
Polarizability
18.35563
Polar Surface Area
103.78
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.97
LOG S
-2.32
Solubility (Water)
1.01e+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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