Molecule

ID:37754

General Information
Structure
Molecular Formula
C₁₇H₁₂ClN₃O₄S
Molecular Mass
389.81288
Exact Mass
389.02370456
Charge
0
InChI
InChI=1S/C17H12ClN3O4S/c18-11-2-1-3-12(8-11)19-15(22)16-21-20-14(26-16)9-25-13-6-4-10(5-7-13)17(23)24/h1-8H,9H2,(H,19,22)(H,23,24)
InChIKey
JTYKIULHDSANTO-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)NC(=O)c1nnc(s1)COc1ccc(cc1)C(=O)O
Isomeric Smiles
s1c(nnc1C(=O)Nc1cccc(c1)Cl)COc1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.35279
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.9437447
LogD (pH = 7.4)
0.17308846
Log P
3.1193175
Molar Refractivity
98.8637
Polarizability
36.33443
Polar Surface Area
101.41
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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