Molecule

ID:37779

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃O₅S₂
Molecular Mass
381.4267
Exact Mass
381.0453126
Charge
0
InChI
InChI=1S/C15H15N3O5S2/c1-2-23-15(22)9-3-5-10(6-4-9)16-13(21)14-18-17-11(25-14)7-24-8-12(19)20/h3-6H,2,7-8H2,1H3,(H,16,21)(H,19,20)
InChIKey
FMQWNGMJMIEASV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1)NC(=O)c1nnc(s1)CSCC(=O)O
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1)C(=O)OCC)CSCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0161338
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.9670086
LogD (pH = 7.4)
-2.0246637
Log P
1.4812953
Molar Refractivity
96.3269
Polarizability
35.434273
Polar Surface Area
118.48
Rotatable Bonds
9
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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