Molecule

ID:6215

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₇NO₅S
Molecular Mass
441.53988
Exact Mass
441.16099397
Charge
0
InChI
InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/t19-,24-/m1/s1
InChIKey
GXPHKUHSUJUWKP-NTKDMRAZSA-N
Canonic Smiles
O=C1NC(=O)[C@H](S1)Cc1ccc(cc1)OC[C@@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C
Isomeric Smiles
C1Cc2c(C)c(O)c(C)c(C)c2O[C@@]1(C)COc1ccc(cc1)C[C@H]1SC(=O)NC1=O
Calculated Properties
JChem
Acid pKa
6.613558
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
5.463373
LogD (pH = 7.4)
4.6721177
Log P
5.4952044
Molar Refractivity
120.9914
Polarizability
46.61733
Polar Surface Area
84.86
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.16
LOG S
-5.56
Solubility (Water)
1.21e-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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