Molecule

ID:30728

General Information
Structure
Molecular Formula
C₁₄H₁₇N₃O₂S
Molecular Mass
291.36868
Exact Mass
291.1041478
Charge
0
InChI
InChI=1S/C14H17N3O2S/c1-2-10-7-11-12(15-8-16-13(11)20-10)17-5-3-9(4-6-17)14(18)19/h7-9H,2-6H2,1H3,(H,18,19)
InChIKey
KRIYKEFBEAZEGL-UHFFFAOYSA-N
Canonic Smiles
CCc1sc2c(c1)c(ncn2)N1CCC(CC1)C(=O)O
Isomeric Smiles
c12c(N3CCC(C(=O)O)CC3)ncnc1sc(c2)CC
Calculated Properties
JChem
Acid pKa
4.6801095
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.9850929
LogD (pH = 7.4)
0.2599481
Log P
2.672988
Molar Refractivity
78.7193
Polarizability
29.659164
Polar Surface Area
66.32
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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