Molecule

ID:78094

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁BN₂O₂
Molecular Mass
320.19324
Exact Mass
320.16960832
Charge
0
InChI
InChI=1S/C19H21BN2O2/c1-18(2)19(3,4)24-20(23-18)14-11-9-13(10-12-14)17-21-15-7-5-6-8-16(15)22-17/h5-12H,1-4H3,(H,21,22)
InChIKey
VKTQVXBRQSBBLU-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccc(cc1)c1nc2c([nH]1)cccc2
Isomeric Smiles
B1(c2ccc(cc2)c2nc3c(cccc3)[nH]2)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
11.374572
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.1662393
LogD (pH = 7.4)
5.293748
Log P
5.2957
Molar Refractivity
99.7252
Polarizability
38.662884
Polar Surface Area
47.14
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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