Molecule

ID:61370

General Information
Structure
Molecular Formula
C₁₁H₁₄N₂S
Molecular Mass
206.30726
Exact Mass
206.08776946
Charge
0
InChI
InChI=1S/C11H14N2S/c1-8(2)7-13-10-6-4-3-5-9(10)12-11(13)14/h3-6,8H,7H2,1-2H3,(H,12,14)
InChIKey
PDEPCYZELSULEW-UHFFFAOYSA-N
Canonic Smiles
CC(Cn1c(S)nc2c1cccc2)C
Isomeric Smiles
c1(n(c2c(n1)cccc2)CC(C)C)S
Calculated Properties
JChem
Acid pKa
8.410754
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.4809058
LogD (pH = 7.4)
3.465792
Log P
3.5049405
Molar Refractivity
61.0925
Polarizability
25.044716
Polar Surface Area
17.82
Rotatable Bonds
2
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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