Molecule

ID:74663

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)9-7-5-6-8-10(9)14/h5-8H,14H2,1-4H3
InChIKey
ZCJRWQDZPIIYLM-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
O1C(C)(C(OB1c1c(cccc1)N)(C)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1159513
LogD (pH = 7.4)
3.1171842
Log P
3.1172
Molar Refractivity
60.4135
Polarizability
25.144579
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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