Geometry & MOs

Info

ID:	166115
PubChem CID:	74640000
Reduced:	N2O2C24H35 (1)
Stoich.:	A2B2C24D35 (1)
Weight, g/mol:	423.159434
ΔH_f, kcal/mol:	-47.74
Dipole, Da:	3.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.114573
Charge, e:	0

Chem-info

IUPAC name:

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(3-fluorophenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CC[NH+](CC)C(CNC(=O)COC1=CC=C(C=C1)C(C)(C)C)C2=CC=CC=C2

DOS

IR

Vibrations