Geometry & MOs

Info

ID:	166009
PubChem CID:	74626165
Reduced:	BrFN2O2C21H22 (1)
Stoich.:	ABC2D2E21F22 (1)
Weight, g/mol:	465.189986
ΔH_f, kcal/mol:	-58.31
Dipole, Da:	2.89
IP(EA), eV:	-8.82(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(2,4,5-trimethoxyphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CN2CCN(CC2)C(=O)C=CC3=CC(=CC=C3)Br)F

DOS

IR

Vibrations