Geometry & MOs

Info

ID:	38978
PubChem CID:	8138282
Reduced:	SN3O5H15C19 (1)
Stoich.:	AB3C5D15E19 (1)
Weight, g/mol:	399.00301
ΔH_f, kcal/mol:	-52.6
Dipole, Da:	2.85
IP(EA), eV:	-8.9(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N'-[(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C2=NOC(=N2)COC(=O)C3=CC4=C(C=C3)N=CS4)OC

DOS

IR

Vibrations