Molecule

ID:1084

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₇NO₄
Molecular Mass
309.40058
Exact Mass
309.19400835
Charge
0
InChI
InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3
InChIKey
BQIPXWYNLPYNHW-UHFFFAOYSA-N
Canonic Smiles
OC(COc1cc(C)c(c(c1C)C)OC(=O)C)CNC(C)C
Isomeric Smiles
O(CC(O)CNC(C)C)c1c(c(c(OC(=O)C)c(c1)C)C)C
Calculated Properties
JChem
LogD (pH = 7.4)
0.52
LogD (pH = 5.5)
-0.45
Log P
2.74
Rotatable Bonds
8
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
9.67
Polar Surface Area
67.79
Polarizability
35.49
Molar Refractivity
86.63
LOG S
-2.97
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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