Molecule

ID:38898

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄ClNO₄S
Molecular Mass
421.93756
Exact Mass
421.11145693
Charge
0
InChI
InChI=1S/C21H23NO4S.ClH/c1-27(2)12-11-19(20(23)24)22-21(25)26-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18;/h3-10,18-19H,11-13H2,1-2H3,(H-,22,23,24,25);1H
InChIKey
ZATIOESGNXCBQW-UHFFFAOYSA-N
Canonic Smiles
C[S+](CCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C.[Cl-]
Isomeric Smiles
C(CC[S+](C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2.[Cl-]
Calculated Properties
JChem
Acid pKa
3.7175238
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.61405903
LogD (pH = 7.4)
-0.90239304
Log P
2.3959353
Molar Refractivity
105.1772
Polarizability
42.942616
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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