Molecule

ID:28630

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₈N₂O₂S
Molecular Mass
230.32712
Exact Mass
230.10889883
Charge
0
InChI
InChI=1S/C10H18N2O2S/c1-7-6-10(2,3)11-9(15)12(7)5-4-8(13)14/h7H,4-6H2,1-3H3,(H,11,15)(H,13,14)
InChIKey
QDDYBETUOMEEBR-UHFFFAOYSA-N
Canonic Smiles
CC1CC(C)(C)NC(=S)N1CCC(=O)O
Isomeric Smiles
C1(=S)N(C(CC(N1)(C)C)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.951585
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.258073
LogD (pH = 7.4)
-1.5011241
Log P
0.91422147
Molar Refractivity
62.9798
Polarizability
24.647089
Polar Surface Area
52.57
Rotatable Bonds
3
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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