Geometry & MOs

Info

ID:	444665
PubChem CID:	135263170
Reduced:	BrNSO3C12H16 (1)
Stoich.:	ABCD3E12F16 (1)
Weight, g/mol:	553.180205
ΔH_f, kcal/mol:	-99.23
Dipole, Da:	5.1
IP(EA), eV:	-8.98(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(5-chlorofuran-2-yl)-(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)cyclopropane-1-carboxamide

Drug info:

PubChemData

Smile

COCC1=C(C=C(C=C1)Br)N2CCS(=O)(=O)CC2

DOS

IR

Vibrations