Molecule

ID:52098

General Information
Structure
Molecular Formula
C₁₁H₁₆N₂S
Molecular Mass
208.32314
Exact Mass
208.10341952
Charge
0
InChI
InChI=1S/C11H16N2S/c1-3-8-6-5-7-9(4-2)10(8)13-11(12)14/h5-7H,3-4H2,1-2H3,(H3,12,13,14)
InChIKey
UQCMKQLHZQIUHB-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc(c1NC(=S)N)CC
Isomeric Smiles
N(C(=S)N)c1c(cccc1CC)CC
Calculated Properties
JChem
Acid pKa
9.427045
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
3.6832113
LogD (pH = 7.4)
3.6794019
Log P
3.6832604
Molar Refractivity
66.873
Polarizability
25.122297
Polar Surface Area
38.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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