Geometry & MOs

Info

ID:	176004
PubChem CID:	75981395
Reduced:	SN3O5C21H30 (1)
Stoich.:	AB3C5D21E30 (1)
Weight, g/mol:	420.208279
ΔH_f, kcal/mol:	-108.82
Dipole, Da:	22.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.883718
Charge, e:	0

Chem-info

IUPAC name:

(1-ethylpiperidin-3-yl) 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

CC[NH+]1CCCC(C1)OC(=O)C2=CC(=O)N=C3C2C=C(C=C3)S(=O)(=O)N(CC)CC

DOS

IR

Vibrations