Molecule

ID:3799

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₆S
Molecular Mass
267.29938
Exact Mass
267.07765827
Charge
0
InChI
InChI=1S/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/t5-,7-,8+/m0/s1
InChIKey
QFXXRJSDEMCBPH-APQOSEDMSA-N
Canonic Smiles
OCC(=O)[C@H]([C@H](CSCC[C@@H](C(=O)O)N)O)O
Isomeric Smiles
N[C@@H](CCSC[C@H](O)[C@H](O)C(=O)CO)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8690361
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-4.5675488
LogD (pH = 7.4)
-4.572522
Log P
-4.5676317
Molar Refractivity
61.1272
Polarizability
24.55001
Polar Surface Area
141.08
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.57
LOG S
-1.1
Solubility (Water)
2.13e+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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