Molecule

ID:129878

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀N₂O₂S
Molecular Mass
256.3644
Exact Mass
256.12454889
Charge
0
InChI
InChI=1S/C12H20N2O2S/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)
InChIKey
SSWATJQIZBUQQZ-UHFFFAOYSA-N
Canonic Smiles
CCCC(C1(CC)C(=O)NC(=S)NC1=O)CC
Isomeric Smiles
O=C1NC(=S)NC(=O)C1(C(CC)CCC)CC
Calculated Properties
JChem
Acid pKa
7.200392
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.219214
LogD (pH = 7.4)
2.823128
Log P
3.2276895
Molar Refractivity
70.5948
Polarizability
27.962938
Polar Surface Area
58.2
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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