Molecule

ID:113488

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅NO₆
Molecular Mass
351.3942
Exact Mass
351.16818753
Charge
0
InChI
InChI=1S/C18H25NO6/c1-11(20)19-14-15(21)16-13(10-23-18(2,3)25-16)24-17(14)22-9-12-7-5-4-6-8-12/h4-8,13-17,21H,9-10H2,1-3H3,(H,19,20)
InChIKey
BBFJZZWRXVVKEC-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NC1C(OCc2ccccc2)OC2C(C1O)OC(OC2)(C)C
Isomeric Smiles
C1(C(C2C(OC1OCc1ccccc1)COC(O2)(C)C)O)NC(=O)C
Calculated Properties
JChem
Acid pKa
12.505089
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.8494496
LogD (pH = 7.4)
0.8494468
Log P
0.8494498
Molar Refractivity
88.5955
Polarizability
35.630535
Polar Surface Area
86.25
Rotatable Bonds
4
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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