Molecule

ID:64535

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉BN₂O₂
Molecular Mass
258.12386
Exact Mass
258.15395826
Charge
0
InChI
InChI=1S/C14H19BN2O2/c1-13(2)14(3,4)19-15(18-13)11-7-6-10-9-17(5)16-12(10)8-11/h6-9H,1-5H3
InChIKey
VHMKRODPCQSCKW-UHFFFAOYSA-N
Canonic Smiles
Cn1cc2c(n1)cc(cc2)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2cc3nn(cc3cc2)C)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.575597
LogD (pH = 7.4)
3.5756
Log P
3.5756
Molar Refractivity
80.6947
Polarizability
30.101978
Polar Surface Area
36.28
Rotatable Bonds
1
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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