Molecule

ID:71318

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₉BN₂O₃
Molecular Mass
332.24546
Exact Mass
332.2271232
Charge
0
InChI
InChI=1S/C18H29BN2O3/c1-17(2)18(3,4)24-19(23-17)15-10-8-14(9-11-15)16(22)20-12-7-13-21(5)6/h8-11H,7,12-13H2,1-6H3,(H,20,22)
InChIKey
KDABIGMFEYWURZ-UHFFFAOYSA-N
Canonic Smiles
CN(CCCNC(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)c1ccc(C(=O)NCCCN(C)C)cc1
Calculated Properties
JChem
Acid pKa
14.317745
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.67959654
LogD (pH = 7.4)
0.9310074
Log P
2.8292
Molar Refractivity
92.5727
Polarizability
37.565
Polar Surface Area
50.8
Rotatable Bonds
6
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