Molecule

ID:53368

General Information
Structure
Molecular Formula
C₁₄H₁₇N₃O₄S
Molecular Mass
323.36748
Exact Mass
323.09397704
Charge
0
InChI
InChI=1S/C14H17N3O4S/c1-5-21-13(20)9-10(18)8-6-15-14(22-4)16-11(8)17(7(2)3)12(9)19/h6-7,18H,5H2,1-4H3
InChIKey
BPKZALDCHAXRIT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)C(C)C)SC
Isomeric Smiles
n1c(nc2c(c1)c(O)c(c(=O)n2C(C)C)C(=O)OCC)SC
Calculated Properties
JChem
Acid pKa
4.0892
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.3685511
LogD (pH = 7.4)
-0.9241931
Log P
1.7822733
Molar Refractivity
84.7295
Polarizability
31.792467
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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