Molecule

ID:62691

General Information
Structure
Molecular Formula
C₁₃H₁₉N₃O₄S
Molecular Mass
313.37266
Exact Mass
313.1096271
Charge
0
InChI
InChI=1S/C13H19N3O4S/c1-9-14-10(5-6-13(17)18)8-11(15-9)12-4-3-7-16(12)21(2,19)20/h8,12H,3-7H2,1-2H3,(H,17,18)
InChIKey
DSXYSOHYKDPIOD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc(C)nc(c1)C1CCCN1S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1C(c2nc(nc(c2)CCC(=O)O)C)CCC1)C
Calculated Properties
JChem
Acid pKa
3.4979384
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.8762081
LogD (pH = 7.4)
-3.2879257
Log P
-0.019574013
Molar Refractivity
76.0105
Polarizability
30.247442
Polar Surface Area
100.46
Rotatable Bonds
4
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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