Molecule

ID:38920

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅NO₄S
Molecular Mass
399.5032
Exact Mass
399.15042929
Charge
0
InChI
InChI=1S/C22H25NO4S/c1-22(2,3)28-13-19(20(24)25)23-21(26)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKey
IXAYZHCPEYTWHW-IBGZPJMESA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CSC(C)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](CSC(C)(C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.8966813
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.61461
LogD (pH = 7.4)
1.0082014
Log P
4.223504
Molar Refractivity
110.9076
Polarizability
44.426586
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
No Data Available
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Molecule Details
References
Bioactivity
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