Molecule

ID:39408

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₂ClNO₄
Molecular Mass
435.89948
Exact Mass
435.12373587
Charge
0
InChI
InChI=1S/C25H22ClNO4/c26-17-11-9-16(10-12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m1/s1
InChIKey
FMGGSUXYRDKFJX-GOSISDBHSA-N
Canonic Smiles
OC(=O)C[C@@H](Cc1ccc(cc1)Cl)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(ccc(c1)C[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl
Calculated Properties
JChem
Acid pKa
4.2412815
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.1108146
LogD (pH = 7.4)
2.385564
Log P
5.3905115
Molar Refractivity
118.6252
Polarizability
47.29033
Polar Surface Area
75.63
Rotatable Bonds
8
Lipinski's Rule of Five
false
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