Molecule

ID:39697

General Information
Structure
Molecular Formula
C₁₃H₂₂N₂OS
Molecular Mass
254.39158
Exact Mass
254.14528433
Charge
0
InChI
InChI=1S/C13H22N2OS/c1-2-3-4-5-10-6-8-11(9-7-10)12-14-15-13(17)16-12/h10-11H,2-9H2,1H3,(H,15,17)
InChIKey
HWQQUVXVUDIVHG-UHFFFAOYSA-N
Canonic Smiles
CCCCCC1CCC(CC1)c1nnc(o1)S
Isomeric Smiles
o1c(nnc1S)C1CCC(CC1)CCCCC
Calculated Properties
JChem
Acid pKa
7.1407795
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.024556
LogD (pH = 7.4)
3.6129048
Log P
4.0340033
Molar Refractivity
73.0622
Polarizability
27.968138
Polar Surface Area
38.92
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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