Geometry & MOs

Info

ID:	223840
PubChem CID:	85335645
Reduced:	F2O4N7C30H39 (1)
Stoich.:	A2B4C7D30E39 (1)
Weight, g/mol:	595.135541
ΔH_f, kcal/mol:	-171.94
Dipole, Da:	4.9
IP(EA), eV:	-8.64(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-pyridin-4-ylpiperazine-1-carboxylate;formic acid

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=NC=N2)NC3CC(NN3)CC(=O)NC4=C(C(=CC=C4)F)F)OCCCN(CCO)C5CCCC5

DOS

IR

Vibrations