Molecule

ID:57769

General Information
Structure
Molecular Formula
C₁₅H₁₁ClN₂O₄S
Molecular Mass
350.77684
Exact Mass
350.01280552
Charge
0
InChI
InChI=1S/C15H11ClN2O4S/c16-9-14(19)22-11-5-3-4-10(8-11)17-15-12-6-1-2-7-13(12)23(20,21)18-15/h1-8H,9H2,(H,17,18)
InChIKey
BLODBORCWWDPBJ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Oc1cccc(c1)NC1=NS(=O)(=O)c2c1cccc2
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)Nc1cc(OC(=O)CCl)ccc1
Calculated Properties
JChem
Acid pKa
16.182589
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.3951998
LogD (pH = 7.4)
2.3952208
Log P
2.395221
Molar Refractivity
86.5921
Polarizability
33.361412
Polar Surface Area
84.83
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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