Geometry & MOs

Info

ID:	268501
PubChem CID:	103599664
Reduced:	SO2N5C23H25 (1)
Stoich.:	AB2C5D23E25 (1)
Weight, g/mol:	447.147744
ΔH_f, kcal/mol:	27.35
Dipole, Da:	7.23
IP(EA), eV:	-8.79(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC(=C(N1CCOC)C)C=C(C#N)C(=O)NC(C)C2=NC(=CS2)C3=CC=NC=C3

DOS

IR

Vibrations