Molecule

ID:75477

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈BNO₄
Molecular Mass
333.23022
Exact Mass
333.21113878
Charge
0
InChI
InChI=1S/C18H28BNO4/c1-17(2)18(3,4)24-19(23-17)15-5-7-16(8-6-15)22-14-11-20-9-12-21-13-10-20/h5-8H,9-14H2,1-4H3
InChIKey
ZHMKOJLQGMTKKB-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccc(cc1)OCCN1CCOCC1
Isomeric Smiles
O1B(c2ccc(cc2)OCCN2CCOCC2)OC(C1(C)C)(C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.2124543
LogD (pH = 7.4)
3.2287695
Log P
3.2842
Molar Refractivity
89.2699
Polarizability
37.213398
Polar Surface Area
40.16
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