Molecule

ID:39688

General Information
Structure
Molecular Formula
C₁₄H₂₀N₄O₂S
Molecular Mass
308.3992
Exact Mass
308.1306969
Charge
0
InChI
InChI=1S/C14H20N4O2S/c1-17(2)5-6-18-13(15)9-7-11(19-3)12(20-4)8-10(9)16-14(18)21/h7-8,15H,5-6H2,1-4H3,(H,16,21)
InChIKey
XDGAVWXABJDGSO-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OC)[nH]c(=S)n(c2=N)CCN(C)C
Isomeric Smiles
n1(c(=N)c2c([nH]c1=S)cc(c(c2)OC)OC)CCN(C)C
Calculated Properties
JChem
Acid pKa
9.224754
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.9890082
LogD (pH = 7.4)
0.78161174
Log P
1.4642826
Molar Refractivity
100.0812
Polarizability
33.63083
Polar Surface Area
60.82
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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