Molecule

ID:32996

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₄BClN₂O₃
Molecular Mass
338.63736
Exact Mass
338.15685072
Charge
0
InChI
InChI=1S/C16H24BClN2O3/c1-14(2,3)13(21)19-10-8-9-11(20-12(10)18)17-22-15(4,5)16(6,7)23-17/h8-9H,1-7H3,(H,19,21)
InChIKey
XBJPONGDNPXIAL-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(ccc1NC(=O)C(C)(C)C)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
11.33678
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.3569994
LogD (pH = 7.4)
5.3569508
Log P
5.357
Molar Refractivity
88.3012
Polarizability
35.47314
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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