Molecule

ID:5021

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₈N₂O₄S
Molecular Mass
332.45882
Exact Mass
332.17697839
Charge
0
InChI
InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/m1/s1
InChIKey
HXWFEIXEWVGTGU-KRIYVDMXSA-N
Canonic Smiles
CCCCCCCC/N=C/1\SC[C@H]2N1[C@@H](O)[C@H](O)[C@H]([C@@H]2O)O
Isomeric Smiles
O[C@@H]1[C@H]2CS/C(=N\CCCCCCCC)/N2[C@H]([C@@H]([C@H]1O)O)O
Calculated Properties
JChem
Acid pKa
12.180989
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
1.4605726
LogD (pH = 7.4)
1.4804322
Log P
1.4806987
Molar Refractivity
86.6608
Polarizability
34.38265
Polar Surface Area
96.52
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.32
LOG S
-2.45
Solubility (Water)
1.18e+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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