Molecule

ID:64749

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇BN₂O₂
Molecular Mass
256.10798
Exact Mass
256.13830819
Charge
0
InChI
InChI=1S/C14H17BN2O2/c1-13(2)14(3,4)19-15(18-13)10-5-6-11-12(9-10)17-8-7-16-11/h5-9H,1-4H3
InChIKey
ZYWICCYXTGRUNM-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccc2c(c1)nccn2
Isomeric Smiles
c1cnc2c(n1)cc(cc2)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.0769873
LogD (pH = 7.4)
3.077
Log P
3.077
Molar Refractivity
67.1055
Polarizability
29.750845
Polar Surface Area
44.24
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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