Molecule

ID:90232

General Information
Structure
Molecular Formula
C₁₈H₂₆BNO₄
Molecular Mass
331.21434
Exact Mass
331.19548872
Charge
0
InChI
InChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)14-8-10-15(11-9-14)22-16(21)20-12-6-5-7-13-20/h8-11H,5-7,12-13H2,1-4H3
InChIKey
KDAWCRTUINGBQJ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCCC1)Oc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
O1C(C(OB1c1ccc(cc1)OC(=O)N1CCCCC1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.343
LogD (pH = 7.4)
4.343
Log P
4.343
Molar Refractivity
87.4576
Polarizability
36.1987
Polar Surface Area
48.0
Rotatable Bonds
3
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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