Geometry & MOs

Info

ID:	245780
PubChem CID:	103023912
Reduced:	BrOSN2C11H11 (1)
Stoich.:	ABCD2E11F11 (1)
Weight, g/mol:	233.116427
ΔH_f, kcal/mol:	38.16
Dipole, Da:	4.59
IP(EA), eV:	-9.34(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-(aminomethyl)furan-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

Drug info:

PubChemData

Smile

CN1C=C(C=N1)CCC(=O)C2=CSC(=C2)Br

DOS

IR

Vibrations