Geometry & MOs

Info

ID:	32908
PubChem CID:	7849368
Reduced:	BrNO3C20H20 (1)
Stoich.:	ABC3D20E20 (1)
Weight, g/mol:	403.189592
ΔH_f, kcal/mol:	-80.66
Dipole, Da:	6.85
IP(EA), eV:	-9.42(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1/C=C/C(=O)OCC(=O)N[C@H](C)C2=CC=C(C=C2)Br

DOS

IR

Vibrations