Molecule

ID:6024

General Information
Structure
MolImage
Molecular Formula
C₁₆H₃₀N₂O₅S
Molecular Mass
362.4848
Exact Mass
362.18754307
Charge
0
InChI
InChI=1S/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/t12-/m0/s1
InChIKey
KVQSHCZSRKQWCB-LBPRGKRZSA-N
Canonic Smiles
SCCNC(=O)CCNC(=O)[C@@H](C(COC(=O)C(C)(C)C)(C)C)O
Isomeric Smiles
C(CNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C)S
Calculated Properties
JChem
Acid pKa
10.070384
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
0.7073692
LogD (pH = 7.4)
0.70651996
Log P
0.7073801
Molar Refractivity
93.5588
Polarizability
37.12866
Polar Surface Area
104.73
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.53
LOG S
-3.68
Solubility (Water)
7.54e-02 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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