Molecule

ID:39018

General Information
Structure
Molecular Formula
C₂₅H₂₀F₃NO₄
Molecular Mass
455.4258096
Exact Mass
455.13444279
Charge
0
InChI
InChI=1S/C25H20F3NO4/c26-25(27,28)21-12-6-1-7-15(21)13-22(23(30)31)29-24(32)33-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20,22H,13-14H2,(H,29,32)(H,30,31)/t22-/m1/s1
InChIKey
KSQOLKMHJFBQNA-JOCHJYFZSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)Cc1ccccc1C(F)(F)F)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cc(c(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.0135784
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.083042
LogD (pH = 7.4)
2.4282603
Log P
5.579492
Molar Refractivity
115.1698
Polarizability
44.564503
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