Molecule

ID:63507

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈BNO₄
Molecular Mass
369.26232
Exact Mass
369.21113878
Charge
0
InChI
InChI=1S/C21H28BNO4/c1-19(2,3)25-18(24)23-17-11-9-14-12-16(10-8-15(14)13-17)22-26-20(4,5)21(6,7)27-22/h8-13H,1-7H3,(H,23,24)
InChIKey
AGHCJCKEBFQSMP-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1ccc2c(c1)ccc(c2)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
c1cc2c(ccc(c2)NC(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1
Calculated Properties
JChem
Acid pKa
12.955005
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.6872
LogD (pH = 7.4)
5.6871986
Log P
5.6872
Molar Refractivity
102.4555
Polarizability
42.612278
Polar Surface Area
56.79
Rotatable Bonds
4
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
暂无数据
点击上传数据
References
Bioactivity
Navigation