Molecule

ID:77088

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁BN₂O₂
Molecular Mass
284.16114
Exact Mass
284.16960832
Charge
0
InChI
InChI=1S/C16H21BN2O2/c1-12-14(17-20-15(2,3)16(4,5)21-17)11-18-19(12)13-9-7-6-8-10-13/h6-11H,1-5H3
InChIKey
XSUARWLKVRBBKT-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1cnn(c1C)c1ccccc1
Isomeric Smiles
B1(c2c(n(c3ccccc3)nc2)C)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.8704536
LogD (pH = 7.4)
3.8704994
Log P
3.8705
Molar Refractivity
79.2245
Polarizability
32.860783
Polar Surface Area
36.28
Rotatable Bonds
2
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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