Molecule

ID:3390

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₀N₂O₄S
Molecular Mass
276.3525
Exact Mass
276.11437813
Charge
0
InChI
InChI=1S/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/b6-5+/t9-/m0/s1
InChIKey
GVPONLWGQFZYSV-CYNONHLPSA-N
Canonic Smiles
S/C=C/NC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O
Isomeric Smiles
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N/C=C/S
Calculated Properties
JChem
Acid pKa
8.465423
H Acceptors
4
H Donor
5
LogD (pH = 5.5)
-1.5880065
LogD (pH = 7.4)
-1.6207274
Log P
-1.5875703
Molar Refractivity
70.1203
Polarizability
27.55095
Polar Surface Area
98.66
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.16
LOG S
-3.1
Solubility (Water)
2.20e-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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