Molecule

ID:4851

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₀N₂O₅S
Molecular Mass
458.5704
Exact Mass
458.18754307
Charge
0
InChI
InChI=1S/C24H30N2O5S/c1-14(2)12-24(22(30)31)13-17(21(28)29)18(19-25-10-11-32-19)26(24)20(27)15-6-8-16(9-7-15)23(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,28,29)(H,30,31)/t17-,18+,24-/m0/s1
InChIKey
SWYJAQWTBADJTB-RHGYRFJNSA-N
Canonic Smiles
CC(C[C@]1(C[C@@H]([C@@H](N1C(=O)c1ccc(cc1)C(C)(C)C)c1nccs1)C(=O)O)C(=O)O)C
Isomeric Smiles
O=C(O)[C@@H]1[C@H](c2nccs2)N([C@](C1)(CC(C)C)C(=O)O)C(=O)c1ccc(cc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
3.6122177
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.6008213
LogD (pH = 7.4)
-1.6365129
Log P
4.4831114
Molar Refractivity
120.3327
Polarizability
46.59667
Polar Surface Area
107.8
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.82
LOG S
-5.12
Solubility (Water)
3.45e-03 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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