Molecule

ID:78193

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BN₂O₃
Molecular Mass
246.0701
Exact Mass
246.11757275
Charge
0
InChI
InChI=1S/C12H15BN2O3/c1-11(2)12(3,4)17-13(16-11)8-5-6-9-10(7-8)15-18-14-9/h5-7H,1-4H3
InChIKey
MQXANAGMQAYTMV-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccc2c(c1)non2
Isomeric Smiles
B1(c2cc3nonc3cc2)OC(C)(C)C(O1)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.5262
LogD (pH = 7.4)
3.5262
Log P
3.5262
Molar Refractivity
61.7899
Polarizability
26.645676
Polar Surface Area
57.38
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation