Molecule

ID:68925

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BN₂O₂
Molecular Mass
230.0707
Exact Mass
230.12265813
Charge
0
InChI
InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)9-5-6-10(7-14)15-8-9/h5-6,8H,1-4H3
InChIKey
IXTBQKLZPOYJFJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cn1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
c1(ccc(cn1)B1OC(C(O1)(C)C)(C)C)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.8025992
LogD (pH = 7.4)
2.8026
Log P
2.8026
Molar Refractivity
58.9058
Polarizability
24.939234
Polar Surface Area
55.14
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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