Geometry & MOs

Info

ID:	155671
PubChem CID:	56366799
Reduced:	N4O5C21H22 (1)
Stoich.:	A4B5C21D22 (1)
Weight, g/mol:	442.167477
ΔH_f, kcal/mol:	-95.81
Dipole, Da:	5.74
IP(EA), eV:	-8.96(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-oxo-2-(pyridin-3-ylamino)ethyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)COC2=C(C=C(C=C2)C(=O)NCC(=O)NC3=CN=CC=C3)OC

DOS

IR

Vibrations