Geometry & MOs

Info

ID:	425234
PubChem CID:	135125601
Reduced:	ClN2O3H21C23 (1)
Stoich.:	AB2C3D21E23 (1)
Weight, g/mol:	253.96909
ΔH_f, kcal/mol:	-81.79
Dipole, Da:	1.59
IP(EA), eV:	-9.04(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-(5-bromopyrazin-2-yl)prop-2-ynoate

Drug info:

PubChemData

Smile

C1CC2(CCN(CC2)C(=O)O)OC3=C1C=C(C=C3)C4=CC5=CC(=NC=C5C=C4)Cl

DOS

IR

Vibrations