Molecule

ID:38669

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₇NO₄S
Molecular Mass
379.42898
Exact Mass
379.08782903
Charge
0
InChI
InChI=1S/C21H17NO4S/c23-20(24)19(18-10-5-11-27-18)22-21(25)26-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-11,17,19H,12H2,(H,22,25)(H,23,24)/t19-/m1/s1
InChIKey
DOQXSEXNUPRHPV-LJQANCHMSA-N
Canonic Smiles
O=C(N[C@H](c1cccs1)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1csc(c1)[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.026228
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.841546
LogD (pH = 7.4)
1.18203
Log P
4.325864
Molar Refractivity
101.331
Polarizability
40.396854
Polar Surface Area
75.63
Rotatable Bonds
6
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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