Molecule
ID:38913
General Information
Molecular Formula
C₁₉H₁₈N₂O₅S
Molecular Mass
386.42162
Exact Mass
386.09364269
Charge
0
InChI
InChI=1S/C19H18N2O5S/c20-18(24)27-10-16(17(22)23)21-19(25)26-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H2,20,24)(H,21,25)(H,22,23)/t16-/m0/s1
InChIKey
IFPYYXWHARILPJ-INIZCTEOSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CSC(=O)N)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](CSC(=O)N)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.522441
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.6308412
LogD (pH = 7.4)
-0.7676305
Log P
2.6009312
Molar Refractivity
100.4479
Polarizability
40.164143
Polar Surface Area
118.72
Rotatable Bonds
8
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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