Molecule

ID:2066

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₆S
Molecular Mass
267.29938
Exact Mass
267.07765827
Charge
0
InChI
InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7-,9-/m0/s1
InChIKey
IQFWYNFDWRYSRA-FIJBBSBCSA-N
Canonic Smiles
N[C@H](C(=O)O)CCSC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
N[C@@H](CCSC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8022463
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-4.233146
LogD (pH = 7.4)
-4.2363195
Log P
-4.2331867
Molar Refractivity
59.4888
Polarizability
24.45032
Polar Surface Area
133.24
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.58
LOG S
-0.81
Solubility (Water)
4.10e+01 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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