Molecule
ID:5217
General Information
Molecular Formula
C₂₂H₂₅NO₆S
Molecular Mass
431.502
Exact Mass
431.14025853
Charge
0
InChI
InChI=1S/C22H25NO6S/c1-26-17-8-6-13-14(10-16(17)24)15(23-19(25)11-30)7-5-12-9-18(27-2)21(28-3)22(29-4)20(12)13/h6,8-10,15,30H,5,7,11H2,1-4H3,(H,23,25)/t15-/m0/s1
InChIKey
TYDIWMTWTXFWSY-HNNXBMFYSA-N
Canonic Smiles
SCC(=O)N[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC
Isomeric Smiles
O=C(CS)N[C@@H]1c2cc(=O)c(ccc2c2c(CC1)cc(c(c2OC)OC)OC)OC
Calculated Properties
JChem
Acid pKa
9.4503355
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.6885087
LogD (pH = 7.4)
1.6849816
Log P
1.688554
Molar Refractivity
119.2048
Polarizability
44.773144
Polar Surface Area
83.09
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.96
LOG S
-4.84
Solubility (Water)
6.29e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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