Molecule

ID:65237

General Information
Structure
Molecular Formula
C₁₆H₂₇NO₄
Molecular Mass
297.38988
Exact Mass
297.19400835
Charge
0
InChI
InChI=1S/C16H27NO4/c1-15(2,3)21-14(20)17-10-8-16(9-11-17)6-4-12(5-7-16)13(18)19/h12H,4-11H2,1-3H3,(H,18,19)
InChIKey
ZDWMIWSOZZMELY-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC2(CC1)CCC(CC2)C(=O)O)OC(C)(C)C
Isomeric Smiles
C12(CCC(CC1)C(=O)O)CCN(CC2)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.335137
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.428741
LogD (pH = 7.4)
-0.31666368
Log P
2.6204715
Molar Refractivity
79.0949
Polarizability
31.190958
Polar Surface Area
66.84
Rotatable Bonds
3
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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