Molecule

ID:92546

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈BNO₂
Molecular Mass
301.23142
Exact Mass
301.22130954
Charge
0
InChI
InChI=1S/C18H28BNO2/c1-17(2)18(3,4)22-19(21-17)16-10-8-9-15(13-16)14-20-11-6-5-7-12-20/h8-10,13H,5-7,11-12,14H2,1-4H3
InChIKey
KEKNXVTYDJCRMT-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1cccc(c1)CN1CCCCC1
Isomeric Smiles
O1C(C(OB1c1cc(ccc1)CN1CCCCC1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6470966
LogD (pH = 7.4)
3.4575927
Log P
4.5092
Molar Refractivity
86.3978
Polarizability
35.868855
Polar Surface Area
21.7
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
No Data Available
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Molecule Details
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References
Bioactivity
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