Geometry & MOs

Info

ID:	34675
PubChem CID:	7978810
Reduced:	ClN3O5C20H22 (1)
Stoich.:	AB3C5D20E22 (1)
Weight, g/mol:	401.150619
ΔH_f, kcal/mol:	-140.1
Dipole, Da:	7.03
IP(EA), eV:	-8.47(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(2,3-dihydroindol-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=CC3=C(C=C2)OCO3)Cl

DOS

IR

Vibrations