Geometry & MOs

Info

ID:	195848
PubChem CID:	78743196
Reduced:	N2O7H18C19 (1)
Stoich.:	A2B7C18D19 (1)
Weight, g/mol:	421.163771
ΔH_f, kcal/mol:	-138.99
Dipole, Da:	6.26
IP(EA), eV:	-9.34(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)COC(=O)C=CC2=CC=CC=C2OC

DOS

IR

Vibrations