Geometry & MOs

Info

ID:	355941
PubChem CID:	127290793
Reduced:	SN3O4C19H29 (1)
Stoich.:	AB3C4D19E29 (1)
Weight, g/mol:	399.161663
ΔH_f, kcal/mol:	-171.25
Dipole, Da:	10.64
IP(EA), eV:	-9.07(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-dihydroisoindole-2-carboxamide

Drug info:

PubChemData

Smile

CC1CC(CN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)NC3CCCOC3)C

DOS

IR

Vibrations