Molecule

ID:58651

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₂O₂
Molecular Mass
274.35808
Exact Mass
274.16812795
Charge
0
InChI
InChI=1S/C16H22N2O2/c1-11-5-6-14-13(9-11)12(10-18-14)7-8-17-15(19)20-16(2,3)4/h5-6,9-10,18H,7-8H2,1-4H3,(H,17,19)
InChIKey
RHZSMRDQSXBYML-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCCc1c[nH]c2c1cc(C)cc2
Isomeric Smiles
c1(ccc2c(c1)c(c[nH]2)CCNC(=O)OC(C)(C)C)C
Calculated Properties
JChem
Acid pKa
15.74488
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
3.4919562
LogD (pH = 7.4)
3.4919562
Log P
3.4919562
Molar Refractivity
80.2871
Polarizability
32.09721
Polar Surface Area
54.12
Rotatable Bonds
5
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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