Geometry & MOs

Info

ID:	68727
PubChem CID:	46508991
Reduced:	OS2N5H11C14 (1)
Stoich.:	AB2C5D11E14 (1)
Weight, g/mol:	465.186398
ΔH_f, kcal/mol:	87.32
Dipole, Da:	4.97
IP(EA), eV:	-9.16(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=CC=CS2)CSC3=NC=C(C(=N3)N)C#N

DOS

IR

Vibrations