Geometry & MOs

Info

ID:	34677
PubChem CID:	7978812
Reduced:	ClN3O3C16H22 (1)
Stoich.:	AB3C3D16E22 (1)
Weight, g/mol:	415.166269
ΔH_f, kcal/mol:	-88.27
Dipole, Da:	7.17
IP(EA), eV:	-9.51(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(3,4-dihydro-2H-quinolin-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)NC2CC2)Cl

DOS

IR

Vibrations