Geometry & MOs

Info

ID:	175070
PubChem CID:	75850962
Reduced:	OSN6C13H22 (1)
Stoich.:	ABC6D13E22 (1)
Weight, g/mol:	331.178358
ΔH_f, kcal/mol:	-21.94
Dipole, Da:	7.42
IP(EA), eV:	-8.54(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-cyanopropyl 3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CCN1CCN(CC1)C(=O)C(C)SC2=NC(=CC(=N2)N)N

DOS

IR

Vibrations