Molecule

ID:42657

General Information
Structure
Molecular Formula
C₁₅H₁₃NO₃S
Molecular Mass
287.33362
Exact Mass
287.06161428
Charge
0
InChI
InChI=1S/C15H13NO3S/c17-14(18)7-13(11-5-6-20-9-11)16-8-10-3-1-2-4-12(10)15(16)19/h1-6,9,13H,7-8H2,(H,17,18)
InChIKey
XZFCONXROBVTJR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(N1Cc2c(C1=O)cccc2)c1cscc1
Isomeric Smiles
N1(C(=O)c2c(C1)cccc2)C(c1cscc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.482883
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.246494
LogD (pH = 7.4)
-0.52062833
Log P
2.3021438
Molar Refractivity
75.657
Polarizability
28.589529
Polar Surface Area
57.61
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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