Molecule

ID:78096

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁BN₂O₂
Molecular Mass
284.16114
Exact Mass
284.16960832
Charge
0
InChI
InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-9-6-5-8-13(14)12-19-11-7-10-18-19/h5-11H,12H2,1-4H3
InChIKey
FPPGDBNOVBQKAR-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccccc1Cn1cccn1
Isomeric Smiles
B1(c2c(cccc2)Cn2nccc2)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.9507768
LogD (pH = 7.4)
3.9508984
Log P
3.9509
Molar Refractivity
89.2291
Polarizability
32.16397
Polar Surface Area
36.28
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
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Molecule Details
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References
Bioactivity
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