Molecule

ID:73664

General Information
Structure
Molecular Formula
C₁₆H₂₀N₂O₂
Molecular Mass
272.3422
Exact Mass
272.15247789
Charge
0
InChI
InChI=1S/C16H20N2O2/c1-11-6-5-7-12(8-11)10-18-13(15(19)20)9-14(17-18)16(2,3)4/h5-9H,10H2,1-4H3,(H,19,20)
InChIKey
GLRZXTWTYLYWEX-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)Cn1nc(cc1C(=O)O)C(C)(C)C
Isomeric Smiles
n1c(cc(n1Cc1cccc(c1)C)C(=O)O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
3.2911792
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9382002
LogD (pH = 7.4)
0.7156535
Log P
4.147491
Molar Refractivity
90.0428
Polarizability
29.872803
Polar Surface Area
55.12
Rotatable Bonds
4
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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