Geometry & MOs

Info

ID:	130169
PubChem CID:	51075130
Reduced:	ON4H12C19 (1)
Stoich.:	AB4C12D19 (1)
Weight, g/mol:	250.113984
ΔH_f, kcal/mol:	151.46
Dipole, Da:	4.28
IP(EA), eV:	-9.4(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(azepan-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NOC(=N2)/C(=C\C3=CC(=CC=C3)C#N)/C#N

DOS

IR

Vibrations