Geometry & MOs

Info

ID:	166097
PubChem CID:	74637195
Reduced:	N4O4C24H25 (1)
Stoich.:	A4B4C24D25 (1)
Weight, g/mol:	455.187878
ΔH_f, kcal/mol:	-36.32
Dipole, Da:	4.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.147750
Charge, e:	0

Chem-info

IUPAC name:

3-(4-acetamidophenyl)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=NN(C(=C1C=NNC(=O)C2COC3=C(O2)C=C(C=C3)C(C)(C)C)[O-])C4=CC=CC=C4

DOS

IR

Vibrations