Molecule

ID:39441

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₁NO₄S
Molecular Mass
407.48214
Exact Mass
407.11912916
Charge
0
InChI
InChI=1S/C23H21NO4S/c25-22(26)12-16(11-15-9-10-29-14-15)24-23(27)28-13-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,14,16,21H,11-13H2,(H,24,27)(H,25,26)/t16-/m0/s1
InChIKey
LLLVDBJEAPYRRR-INIZCTEOSA-N
Canonic Smiles
O=C(N[C@@H](Cc1ccsc1)CC(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(C[C@@H](CC(=O)O)NC(=O)OCC2c3c(c4c2cccc4)cccc3)cscc1
Calculated Properties
JChem
Acid pKa
4.70122
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7048764
LogD (pH = 7.4)
1.9270804
Log P
4.566909
Molar Refractivity
110.9262
Polarizability
44.07784
Polar Surface Area
75.63
Rotatable Bonds
8
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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