Molecule

ID:39253

General Information
Structure
Molecular Formula
C₂₅H₂₁N₃O₄
Molecular Mass
427.45194
Exact Mass
427.15320617
Charge
0
InChI
InChI=1S/C25H21N3O4/c29-24(30)22(12-15-13-27-23-16(15)10-5-11-26-23)28-25(31)32-14-21-19-8-3-1-6-17(19)18-7-2-4-9-20(18)21/h1-11,13,21-22H,12,14H2,(H,26,27)(H,28,31)(H,29,30)
InChIKey
SEWQKWXKJVYKOO-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)Cc1c[nH]c2c1cccn2)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cnc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.6678412
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.2850025
LogD (pH = 7.4)
0.71612096
Log P
3.2055638
Molar Refractivity
118.0783
Polarizability
47.238895
Polar Surface Area
104.31
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