Molecule

ID:39499

General Information
Structure
Molecular Formula
C₂₀H₁₆N₂O₄S
Molecular Mass
380.41704
Exact Mass
380.083078
Charge
0
InChI
InChI=1S/C20H16N2O4S/c23-18(24)9-12-11-27-19(21-12)22-20(25)26-10-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,11,17H,9-10H2,(H,23,24)(H,21,22,25)
InChIKey
RTIINXFRJDUAMF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(csc(n1)NC(=O)OCC1c2c(c3c1cccc3)cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.5134676
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.3954663
LogD (pH = 7.4)
1.0087725
Log P
4.3827796
Molar Refractivity
101.1743
Polarizability
39.530346
Polar Surface Area
88.52
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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