Geometry & MOs

Info

ID:	374143
PubChem CID:	131324338
Reduced:	BrNO3H8C10 (1)
Stoich.:	ABC3D8E10 (1)
Weight, g/mol:	222.100442
ΔH_f, kcal/mol:	-61.27
Dipole, Da:	4.18
IP(EA), eV:	-9.68(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-(oxan-4-yl)pyrazol-4-yl]prop-2-enoic acid

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1Br)C#N)C(=O)OC

DOS

IR

Vibrations