Geometry & MOs

Info

ID:	34684
PubChem CID:	7978823
Reduced:	ClN4O4C18H27 (1)
Stoich.:	AB4C4D18E27 (1)
Weight, g/mol:	420.120047
ΔH_f, kcal/mol:	-166.9
Dipole, Da:	4.01
IP(EA), eV:	-9.35(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CCCCN1C(=C(C(=N1)C)/C=C/C(=O)OCC(=O)NC(=O)N[C@@H](C)CC)Cl

DOS

IR

Vibrations