Molecule

ID:5638

General Information
Structure
MolImage
Molecular Formula
C₂₅H₁₉FN₂O₄
Molecular Mass
430.4277632
Exact Mass
430.13288532
Charge
0
InChI
InChI=1S/C25H19FN2O4/c26-20-11-18(24-19(12-20)14-31-15-32-24)13-28-21-8-4-7-17(22(21)23(27-30)25(28)29)10-9-16-5-2-1-3-6-16/h1-12,30H,13-15H2/b10-9+,27-23-
InChIKey
DDHASJXGNUWZTM-ZLEWNXFRSA-N
Canonic Smiles
O/N=C\1/c2c(cccc2N(C1=O)Cc1cc(F)cc2c1OCOC2)/C=C/c1ccccc1
Isomeric Smiles
O/N=C/1\C(=O)N(Cc2cc(F)cc3COCOc23)c2cccc(/C=C/c3ccccc3)c12
Calculated Properties
JChem
Acid pKa
5.6594
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.461444
LogD (pH = 7.4)
3.0307317
Log P
4.688787
Molar Refractivity
118.5672
Polarizability
44.473663
Polar Surface Area
71.36
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.66
LOG S
-5.04
Solubility (Water)
3.88e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation