Molecule

ID:89537

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈BNO₃
Molecular Mass
317.23082
Exact Mass
317.21622416
Charge
0
InChI
InChI=1S/C18H28BNO3/c1-7-8-11-20-16(21)14-10-9-13(2)15(12-14)19-22-17(3,4)18(5,6)23-19/h9-10,12H,7-8,11H2,1-6H3,(H,20,21)
InChIKey
DMKGEZDKRBNXSF-UHFFFAOYSA-N
Canonic Smiles
CCCCNC(=O)c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)C
Isomeric Smiles
B1(c2c(ccc(c2)C(=O)NCCCC)C)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
14.770521
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.4725995
LogD (pH = 7.4)
4.4726
Log P
4.4726
Molar Refractivity
88.603
Polarizability
35.960827
Polar Surface Area
47.56
Rotatable Bonds
5
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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