Molecule

ID:75165

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈BNO₂
Molecular Mass
219.08782
Exact Mass
219.14305922
Charge
0
InChI
InChI=1S/C12H18BNO2/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h5-8H,14H2,1-4H3
InChIKey
YMXIIVIQLHYKOT-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2cc(ccc2)N)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.114821
LogD (pH = 7.4)
3.1171699
Log P
3.1172
Molar Refractivity
60.4135
Polarizability
25.143728
Polar Surface Area
44.48
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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