Molecule

ID:74815

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂BNO₄
Molecular Mass
363.21468
Exact Mass
363.16418859
Charge
0
InChI
InChI=1S/C21H22BNO4/c1-20(2)21(3,4)27-22(26-20)15-9-7-8-14(12-15)13-23-18(24)16-10-5-6-11-17(16)19(23)25/h5-12H,13H2,1-4H3
InChIKey
VUVHVGXLUGUXHJ-UHFFFAOYSA-N
Canonic Smiles
O=C1N(Cc2cccc(c2)B2OC(C(O2)(C)C)(C)C)C(=O)c2c1cccc2
Isomeric Smiles
B1(c2cccc(c2)CN2C(=O)c3c(cccc3)C2=O)OC(C)(C(O1)(C)C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.2565
LogD (pH = 7.4)
4.2565
Log P
4.2565
Molar Refractivity
98.4792
Polarizability
39.228813
Polar Surface Area
55.84
Rotatable Bonds
3
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
暂无数据
点击上传数据
References
Bioactivity
Navigation