Geometry & MOs

Info

ID:	449216
PubChem CID:	135296900
Reduced:	ClN2O6C24H27 (1)
Stoich.:	AB2C6D24E27 (1)
Weight, g/mol:	554.169638
ΔH_f, kcal/mol:	-193.72
Dipole, Da:	14.78
IP(EA), eV:	-9.46(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyridin-2-yl]piperidin-4-yl]acetic acid

Drug info:

PubChemData

Smile

CC1(CC[C@H]2N1N3C=C(C(=O)C=C3C4=CC(=C(C=C24)OCCCOC5COC5)Cl)C(=O)O)C

DOS

IR

Vibrations