Molecule

ID:39149

General Information
Structure
Molecular Formula
C₂₁H₂₁NO₄S
Molecular Mass
383.46074
Exact Mass
383.11912916
Charge
0
InChI
InChI=1S/C21H21NO4S/c1-21(2)18(19(23)24)22(12-27-21)20(25)26-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,11-12H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKey
AHWBFHCBDIMJQV-GOSISDBHSA-N
Canonic Smiles
OC(=O)[C@H]1N(CSC1(C)C)C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
S1CN([C@@H](C1(C)C)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.7366822
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.060524
LogD (pH = 7.4)
0.53356904
Log P
3.8238897
Molar Refractivity
104.0274
Polarizability
41.859493
Polar Surface Area
66.84
Rotatable Bonds
4
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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