Geometry & MOs

Info

ID:	192588
PubChem CID:	78287843
Reduced:	ClNSO5C21H22 (1)
Stoich.:	ABCD5E21F22 (1)
Weight, g/mol:	435.111647
ΔH_f, kcal/mol:	-155.69
Dipole, Da:	3.56
IP(EA), eV:	-9.2(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-oxo-2-piperidin-1-ylethyl) 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C=CC(=O)OC2=CC=C(C=C2)Cl)S(=O)(=O)N3CCCCC3

DOS

IR

Vibrations