Molecule
ID:27274
General Information
Molecular Formula
C₁₃H₂₀N₂O₂
Molecular Mass
236.3101
Exact Mass
236.15247789
Charge
0
InChI
InChI=1S/C13H20N2O2/c1-7(2)9-5-10(8(3)4)12(16)11(6-9)13(17)15-14/h5-8,16H,14H2,1-4H3,(H,15,17)
InChIKey
IDDGEJHEWXTBNR-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(cc(c1O)C(C)C)C(C)C
Isomeric Smiles
c1(c(c(cc(c1)C(C)C)C(C)C)O)C(=O)NN
Calculated Properties
JChem
Acid pKa
8.899816
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.3632963
LogD (pH = 7.4)
3.350423
Log P
3.3638635
Molar Refractivity
69.983
Polarizability
26.082628
Polar Surface Area
75.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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