Molecule

ID:5149

General Information
Structure
Molecular Formula
C₂₃H₃₂N₂O₃S
Molecular Mass
416.57678
Exact Mass
416.21336389
Charge
0
InChI
InChI=1S/C23H32N2O3S/c1-19(2)15-25(29(26,27)23-11-7-4-8-12-23)16-21-13-24-14-22(21)18-28-17-20-9-5-3-6-10-20/h3-12,19,21-22,24H,13-18H2,1-2H3/t21-,22-/m1/s1
InChIKey
DGURGFSAQIBQCO-FGZHOGPDSA-N
Canonic Smiles
CC(CN(S(=O)(=O)c1ccccc1)C[C@H]1CNC[C@@H]1COCc1ccccc1)C
Isomeric Smiles
C1[C@@H]([C@H](CN1)COCc1ccccc1)CN(CC(C)C)S(=O)(=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.06977873
LogD (pH = 7.4)
0.20745228
Log P
3.3097293
Molar Refractivity
117.6934
Polarizability
46.93756
Polar Surface Area
58.64
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.81
LOG S
-5.41
Solubility (Water)
1.61e-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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