Molecule

ID:39151

General Information
Structure
Molecular Formula
C₁₉H₁₇NO₄S
Molecular Mass
355.40758
Exact Mass
355.08782903
Charge
0
InChI
InChI=1S/C19H17NO4S/c21-18(22)17-10-25-11-20(17)19(23)24-9-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,21,22)/t17-/m0/s1
InChIKey
HUWNZLPLVVGCMO-KRWDZBQOSA-N
Canonic Smiles
OC(=O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
S1CN([C@@H](C1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.6320405
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3139472
LogD (pH = 7.4)
-0.15320186
Log P
3.1783864
Molar Refractivity
95.026
Polarizability
38.174534
Polar Surface Area
66.84
Rotatable Bonds
4
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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