Molecule

ID:75568

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₇NO₅S
Molecular Mass
369.47568
Exact Mass
369.16099397
Charge
0
InChI
InChI=1S/C18H27NO5S/c1-13-5-11-16(12-6-13)25(21,22)24-15-9-7-14(8-10-15)19-17(20)23-18(2,3)4/h5-6,11-12,14-15H,7-10H2,1-4H3,(H,19,20)/t14-,15-
InChIKey
SVBOYWVVBMKJDS-SHTZXODSSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@@H]1CC[C@H](CC1)OS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
N([C@@H]1CC[C@@H](OS(=O)(=O)c2ccc(cc2)C)CC1)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
14.379369
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8433022
LogD (pH = 7.4)
3.8433022
Log P
3.8433022
Molar Refractivity
95.4182
Polarizability
38.382717
Polar Surface Area
81.7
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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