Molecule
ID:39150
General Information
Molecular Formula
C₁₉H₁₇NO₄S
Molecular Mass
355.40758
Exact Mass
355.08782903
Charge
0
InChI
InChI=1S/C19H17NO4S/c21-18(22)17-20(9-10-25-17)19(23)24-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,21,22)/t17-/m1/s1
InChIKey
WVHICFRRDSXAJA-QGZVFWFLSA-N
Canonic Smiles
OC(=O)[C@H]1SCCN1C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
S1[C@@H](N(CC1)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4758434
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3962153
LogD (pH = 7.4)
0.028641602
Log P
3.4111016
Molar Refractivity
95.1905
Polarizability
38.178616
Polar Surface Area
66.84
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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