Molecule

ID:4083

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₅S
Molecular Mass
249.2841
Exact Mass
249.06709359
Charge
0
InChI
InChI=1S/C9H15NO5S/c1-16-5-4-6(9(14)15)10-7(11)2-3-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m1/s1
InChIKey
CZFFMUMOBDIXJU-ZCFIWIBFSA-N
Canonic Smiles
CSCC[C@H](C(=O)O)NC(=O)CCC(=O)O
Isomeric Smiles
OC(=O)CCC(=O)N[C@@H](C(=O)O)CCSC
Calculated Properties
JChem
Acid pKa
3.5370812
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.4838908
LogD (pH = 7.4)
-6.6682067
Log P
-0.2835736
Molar Refractivity
57.9231
Polarizability
22.796028
Polar Surface Area
103.7
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.41
LOG S
-2.03
Solubility (Water)
2.31e+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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