Molecule

ID:50629

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉BN₂O₂
Molecular Mass
258.12386
Exact Mass
258.15395826
Charge
0
InChI
InChI=1S/C14H19BN2O2/c1-9-6-10-11(8-17-12(10)16-7-9)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3,(H,16,17)
InChIKey
VVQUQQDNKMKSCI-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc2c(c1)c(c[nH]2)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
c1(cnc2c(c1)c(c[nH]2)B1OC(C(O1)(C)C)(C)C)C
Calculated Properties
JChem
Acid pKa
12.967832
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5693133
LogD (pH = 7.4)
3.586771
Log P
3.587
Molar Refractivity
69.6365
Polarizability
29.422539
Polar Surface Area
47.14
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