Molecule

ID:53373

General Information
Structure
Molecular Formula
C₁₆H₂₁N₃O₄S
Molecular Mass
351.42064
Exact Mass
351.12527717
Charge
0
InChI
InChI=1S/C16H21N3O4S/c1-5-23-15(22)11-12(20)10-8-17-16(24-4)18-13(10)19(14(11)21)7-6-9(2)3/h8-9,20H,5-7H2,1-4H3
InChIKey
IEISPQPIXMLLKI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)CCC(C)C)SC
Isomeric Smiles
n1c(nc2c(c1)c(O)c(c(=O)n2CCC(C)C)C(=O)OCC)SC
Calculated Properties
JChem
Acid pKa
4.224367
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3317595
LogD (pH = 7.4)
-0.049009196
Log P
2.6198084
Molar Refractivity
93.9843
Polarizability
35.45285
Polar Surface Area
92.62
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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