Molecule

ID:53369

General Information
Structure
Molecular Formula
C₁₇H₁₅N₃O₄S
Molecular Mass
357.3837
Exact Mass
357.07832698
Charge
0
InChI
InChI=1S/C17H15N3O4S/c1-3-24-16(23)12-13(21)11-9-18-17(25-2)19-14(11)20(15(12)22)10-7-5-4-6-8-10/h4-9,21H,3H2,1-2H3
InChIKey
MYXKCSBTWHZYBA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)c1ccccc1)SC
Isomeric Smiles
n1c(nc2c(c1)c(O)c(c(=O)n2c1ccccc1)C(=O)OCC)SC
Calculated Properties
JChem
Acid pKa
3.9097912
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0877352
LogD (pH = 7.4)
-0.07738962
Log P
2.6668487
Molar Refractivity
95.3397
Polarizability
35.808258
Polar Surface Area
92.62
Rotatable Bonds
5
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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