Molecule

ID:39338

General Information
Structure
Molecular Formula
C₁₇H₂₁NO₄S
Molecular Mass
335.41794
Exact Mass
335.11912916
Charge
0
InChI
InChI=1S/C17H21NO4S/c1-17(2,3)22-16(21)18-12(9-15(19)20)8-11-10-23-14-7-5-4-6-13(11)14/h4-7,10,12H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKey
VRUFHPBCNHYEPJ-LBPRGKRZSA-N
Canonic Smiles
OC(=O)C[C@H](Cc1csc2c1cccc2)NC(=O)OC(C)(C)C
Isomeric Smiles
c1ccc2c(c1)c(cs2)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
5.0715065
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.9647958
LogD (pH = 7.4)
1.2265483
Log P
3.5305607
Molar Refractivity
87.9537
Polarizability
35.483356
Polar Surface Area
75.63
Rotatable Bonds
7
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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