Molecule

ID:34764

General Information
Structure
Molecular Formula
C₁₈H₃₀BNO₃
Molecular Mass
319.2467
Exact Mass
319.23187423
Charge
0
InChI
InChI=1S/C18H30BNO3/c1-13(2)20(7)12-14-9-10-16(21-8)15(11-14)19-22-17(3,4)18(5,6)23-19/h9-11,13H,12H2,1-8H3
InChIKey
ZGJOURNPFIVIEU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1B1OC(C(O1)(C)C)(C)C)CN(C(C)C)C
Isomeric Smiles
B1(c2c(ccc(c2)CN(C(C)C)C)OC)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.9039986
LogD (pH = 7.4)
2.600096
Log P
4.2902
Molar Refractivity
89.8864
Polarizability
37.25876
Polar Surface Area
30.93
Rotatable Bonds
5
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