Molecule

ID:116377

General Information
Structure
Molecular Formula
C₁₂H₁₇N₃OS
Molecular Mass
251.34788
Exact Mass
251.10923318
Charge
0
InChI
InChI=1S/C12H17N3OS/c1-15(2)7-6-13-12-14-10-8-9(16-3)4-5-11(10)17-12/h4-5,8H,6-7H2,1-3H3,(H,13,14)
InChIKey
XBDLXAZTQSENCV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc(s2)NCCN(C)C
Isomeric Smiles
n1c(sc2c1cc(cc2)OC)NCCN(C)C
Calculated Properties
JChem
Acid pKa
15.181759
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8412056
LogD (pH = 7.4)
0.88915205
Log P
2.131473
Molar Refractivity
71.2781
Polarizability
28.154787
Polar Surface Area
37.39
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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