Geometry & MOs

Info

ID:	34685
PubChem CID:	7978824
Reduced:	ClN4O5C19H21 (1)
Stoich.:	AB4C5D19E21 (1)
Weight, g/mol:	410.172083
ΔH_f, kcal/mol:	-87.04
Dipole, Da:	12.38
IP(EA), eV:	-9.58(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-carbamoylpiperidin-1-yl)-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)NC2=CC=C(C=C2)[N+](=O)[O-])Cl

DOS

IR

Vibrations