Molecule

ID:5879

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇NO₄S
Molecular Mass
247.31128
Exact Mass
247.08782903
Charge
0
InChI
InChI=1S/C10H17NO4S/c1-2-3-6-11-7-9(14)8(13)5(4-12)15-10(7)16-6/h5,7-10,12-14H,2-4H2,1H3/t5-,7-,8-,9-,10-/m1/s1
InChIKey
QWOPEBCGKASVQP-QXOHVQIXSA-N
Canonic Smiles
CCCC1=N[C@H]2[C@@H](S1)O[C@@H]([C@H]([C@@H]2O)O)CO
Isomeric Smiles
[C@@H]12[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)N=C(CCC)S2
Calculated Properties
JChem
Acid pKa
12.80654
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.2251339
LogD (pH = 7.4)
-0.22480986
Log P
-0.224804
Molar Refractivity
59.532
Polarizability
24.154305
Polar Surface Area
82.28
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.2
LOG S
-1.6
Solubility (Water)
6.23e+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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