Geometry & MOs

Info

ID:	244488
PubChem CID:	99355725
Reduced:	F2N2O4H16C17 (1)
Stoich.:	A2B2C4D16E17 (1)
Weight, g/mol:	415.156577
ΔH_f, kcal/mol:	-182.2
Dipole, Da:	3.12
IP(EA), eV:	-8.74(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxypyridin-2-yl)prop-2-enamide

Drug info:

PubChemData

Smile

COC1=C(N=CC=C1)NC(=O)/C=C/C2=C(C(=CC=C2)OC)OC(F)F

DOS

IR

Vibrations