Geometry & MOs

Info

ID:	69248
PubChem CID:	46530522
Reduced:	O2N6H22C25 (1)
Stoich.:	A2B6C22D25 (1)
Weight, g/mol:	456.183127
ΔH_f, kcal/mol:	59.84
Dipole, Da:	8.71
IP(EA), eV:	-8.27(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CNC(=O)NC1=CC=C(C=C1)NC(=O)/C=C/C2=CN(N=C2C3=CN=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations