Molecule

ID:18200

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂
Molecular Mass
222.28352
Exact Mass
222.13682783
Charge
0
InChI
InChI=1S/C12H18N2O2/c1-12(2,3)7-4-5-9-8(6-7)10(11(15)16)14-13-9/h7H,4-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKey
SUXLFEALYPIVJT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c2c1CC(CC2)C(C)(C)C
Isomeric Smiles
c1(c2c([nH]n1)CCC(C2)C(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1587496
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.53679895
LogD (pH = 7.4)
-0.5970942
Log P
2.855865
Molar Refractivity
62.3166
Polarizability
23.340948
Polar Surface Area
65.98
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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