Geometry & MOs

Info

ID:	175517
PubChem CID:	75915696
Reduced:	F2O2N4C24H31 (1)
Stoich.:	A2B2C4D24E31 (1)
Weight, g/mol:	444.233683
ΔH_f, kcal/mol:	-96.15
Dipole, Da:	5.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752556
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-N-[2-(difluoromethoxy)phenyl]propanamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=CC=C1OC(F)F)NC2=CC(=CC=C2)N3CC[NH+](CC3)CC4CC4

DOS

IR

Vibrations