Molecule

ID:62768

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₄S
Molecular Mass
313.37266
Exact Mass
313.1096271
Charge
0
InChI
InChI=1S/C13H19N3O4S/c1-21(19,20)16-6-5-15(9-12(10-16)13(17)18)8-11-3-2-4-14-7-11/h2-4,7,12H,5-6,8-10H2,1H3,(H,17,18)
InChIKey
SBHSKKJOZNMAGK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(CCN(C1)S(=O)(=O)C)Cc1cccnc1
Isomeric Smiles
S(=O)(=O)(N1CC(C(=O)O)CN(Cc2cnccc2)CC1)C
Calculated Properties
JChem
Acid pKa
2.6233552
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-3.7591717
LogD (pH = 7.4)
-4.0829415
Log P
-3.758037
Molar Refractivity
77.207
Polarizability
30.865023
Polar Surface Area
90.81
Rotatable Bonds
3
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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