Molecule

ID:37804

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅N₃O₄S
Molecular Mass
369.3944
Exact Mass
369.07832698
Charge
0
InChI
InChI=1S/C18H15N3O4S/c1-24-18(23)12-7-9-14(10-8-12)25-11-15-20-21-17(26-15)16(22)19-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,22)
InChIKey
SWWBEDZTMZLDHL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)OCc1nnc(s1)C(=O)Nc1ccccc1
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccccc1)COc1ccc(cc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.415732
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.8611166
LogD (pH = 7.4)
2.857207
Log P
2.861167
Molar Refractivity
98.828
Polarizability
36.47375
Polar Surface Area
90.41
Rotatable Bonds
7
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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