Molecule

ID:39372

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅NO₆
Molecular Mass
351.3942
Exact Mass
351.16818753
Charge
0
InChI
InChI=1S/C18H25NO6/c1-18(2,3)25-17(23)19-14(11-15(20)21)9-10-16(22)24-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,23)(H,20,21)/t14-/m0/s1
InChIKey
JABNOCWCLLYHKE-AWEZNQCLSA-N
Canonic Smiles
O=C(OCc1ccccc1)CC[C@H](NC(=O)OC(C)(C)C)CC(=O)O
Isomeric Smiles
C(C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
4.1706085
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1688858
LogD (pH = 7.4)
-0.53781193
Log P
2.5154262
Molar Refractivity
90.1667
Polarizability
35.665302
Polar Surface Area
101.93
Rotatable Bonds
11
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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