Molecule

ID:60722

General Information
Structure
Molecular Formula
C₁₆H₁₃NO₃S₃
Molecular Mass
363.47432
Exact Mass
363.00575628
Charge
0
InChI
InChI=1S/C16H13NO3S3/c1-4-20-7-5-8-10-13(22-23-15(10)21)16(2,3)17-11(8)9(6-7)12(18)14(17)19/h5-6H,4H2,1-3H3
InChIKey
PJXSWVQBHZXMMH-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc2C(=O)C(=O)N3c2c(c1)c1c(=S)ssc1C3(C)C
Isomeric Smiles
N12C(=O)C(=O)c3c2c(c2c(C1(C)C)ssc2=S)cc(c3)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2268503
LogD (pH = 7.4)
3.2268503
Log P
3.2268503
Molar Refractivity
99.3599
Polarizability
37.94468
Polar Surface Area
46.61
Rotatable Bonds
2
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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