Molecule

ID:106102

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₇NO₆
Molecular Mass
329.38868
Exact Mass
329.18383759
Charge
0
InChI
InChI=1S/C16H27NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-10-13(18)22-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1
InChIKey
FDNMLANBNJDIRG-LBPRGKRZSA-N
Canonic Smiles
O=C(OC1CCCCC1)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
CC(C)(C)OC(=O)N[C@@H](CCC(=O)OC1CCCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8731062
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8737729
LogD (pH = 7.4)
-0.72187793
Log P
2.5054
Molar Refractivity
81.944
Polarizability
32.761013
Polar Surface Area
101.93
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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