Molecule

ID:65600

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃BClIN₂O₃
Molecular Mass
464.53389
Exact Mass
464.05349869
Charge
0
InChI
InChI=1S/C16H23BClIN2O3/c1-14(2,3)13(22)21-11-9(8-10(19)20-12(11)18)17-23-15(4,5)16(6,7)24-17/h8H,1-7H3,(H,21,22)
InChIKey
ZZKHLAUSNHAINQ-UHFFFAOYSA-N
Canonic Smiles
Ic1cc(B2OC(C(O2)(C)C)(C)C)c(c(n1)Cl)NC(=O)C(C)(C)C
Isomeric Smiles
c1(nc(c(c(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)C(C)(C)C)Cl)I
Calculated Properties
JChem
Acid pKa
11.122805
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.846199
LogD (pH = 7.4)
5.84612
Log P
5.8462
Molar Refractivity
101.0583
Polarizability
40.730328
Polar Surface Area
60.45
Rotatable Bonds
3
Lipinski's Rule of Five
false
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