Molecule

ID:73637

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₅S
Molecular Mass
301.35866
Exact Mass
301.09839371
Charge
0
InChI
InChI=1S/C13H19NO5S/c14-8-3-1-7(2-4-8)6-20-13-12(18)11(17)10(16)9(5-15)19-13/h1-4,9-13,15-18H,5-6,14H2/t9-,10+,11-,12+,13+/m1/s1
InChIKey
VNOKYKUWHBAQKG-FHUSYTEZSA-N
Canonic Smiles
OC[C@H]1O[C@@H](SCc2ccc(cc2)N)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
S([C@@H]1O[C@H](CO)[C@H](O)[C@H]([C@@H]1O)O)Cc1ccc(cc1)N
Calculated Properties
JChem
Acid pKa
12.480158
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-0.80613023
LogD (pH = 7.4)
-0.7869067
Log P
-0.7866523
Molar Refractivity
76.157
Polarizability
29.94799
Polar Surface Area
116.17
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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