Molecule

ID:87789

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₀BNO₃
Molecular Mass
331.2574
Exact Mass
331.23187423
Charge
0
InChI
InChI=1S/C19H30BNO3/c1-18(2)19(3,4)24-20(23-18)16-8-10-17(11-9-16)22-15-14-21-12-6-5-7-13-21/h8-11H,5-7,12-15H2,1-4H3
InChIKey
JKCDXXAFGMZLQJ-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccc(cc1)OCCN1CCCCC1
Isomeric Smiles
O1B(c2ccc(cc2)OCCN2CCCCC2)OC(C1(C)C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.222198
LogD (pH = 7.4)
3.0059872
Log P
4.3487
Molar Refractivity
92.3374
Polarizability
38.371727
Polar Surface Area
30.93
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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