Molecule

ID:116163

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₂O₄
Molecular Mass
306.35688
Exact Mass
306.15795719
Charge
0
InChI
InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-10-8-17(9-11-18)14(20)12-4-6-13(19)7-5-12/h4-7,19H,8-11H2,1-3H3
InChIKey
BRPBUWZNHVHHCX-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)O)N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CCN(C(=O)c2ccc(cc2)O)CC1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.460185
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7144644
LogD (pH = 7.4)
1.6789275
Log P
1.7149376
Molar Refractivity
82.6612
Polarizability
31.549385
Polar Surface Area
70.08
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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