Molecule

ID:39506

General Information
Structure
Molecular Formula
C₂₁H₁₉NO₄
Molecular Mass
349.37986
Exact Mass
349.13140809
Charge
0
InChI
InChI=1S/C21H19NO4/c23-20(24)19-17-9-12(17)10-22(19)21(25)26-11-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-8,12,17-19H,9-11H2,(H,23,24)
InChIKey
BTOGCFAOJIQONJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C2CC2CN1C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C12CN(C(C1C2)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.7105243
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3509948
LogD (pH = 7.4)
-0.16156891
Log P
3.1396337
Molar Refractivity
94.8062
Polarizability
38.06127
Polar Surface Area
66.84
Rotatable Bonds
4
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