Molecule

ID:60721

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₃NO₄S₃
Molecular Mass
439.52722
Exact Mass
439.0006709
Charge
0
InChI
InChI=1S/C21H13NO4S3/c1-21(2)17-14(20(27)29-28-17)12-8-11(26-19(25)10-6-4-3-5-7-10)9-13-15(12)22(21)18(24)16(13)23/h3-9H,1-2H3
InChIKey
ORTNVRSTTVOHHI-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Oc1cc2C(=O)C(=O)N3c2c(c1)c1c(=S)ssc1C3(C)C
Isomeric Smiles
N12C(=O)C(=O)c3c2c(c2c(C1(C)C)ssc2=S)cc(OC(=O)c1ccccc1)c3
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.689149
LogD (pH = 7.4)
4.689149
Log P
4.689149
Molar Refractivity
119.951
Polarizability
45.735836
Polar Surface Area
63.68
Rotatable Bonds
3
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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