Molecule

ID:54037

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₉N₃O₃
Molecular Mass
347.45186
Exact Mass
347.2208918
Charge
0
InChI
InChI=1S/C19H29N3O3/c1-19(2,3)25-18(23)22-21-17(20-15-7-5-6-8-15)13-14-9-11-16(24-4)12-10-14/h9-12,15H,5-8,13H2,1-4H3,(H,20,21)(H,22,23)
InChIKey
MMJNLKANWILPRT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C/C(=N\NC(=O)OC(C)(C)C)/NC1CCCC1
Isomeric Smiles
C1(CCCC1)N/C(=N/NC(=O)OC(C)(C)C)/Cc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
8.960111
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.4264793
LogD (pH = 7.4)
3.4217064
Log P
3.432321
Molar Refractivity
97.3131
Polarizability
37.981045
Polar Surface Area
71.95
Rotatable Bonds
7
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