Geometry & MOs

Info

ID:	38816
PubChem CID:	8137974
Reduced:	NOC5H5 (3)
Stoich.:	ABC5D5 (3)
Weight, g/mol:	371.159354
ΔH_f, kcal/mol:	-37.24
Dipole, Da:	2.84
IP(EA), eV:	-8.99(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N'-[4-(azepan-1-yl)-3-nitrobenzoyl]-1H-pyrrole-2-carbohydrazide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)/C=C/C(=O)NNC(=O)C2=CC=CN2

DOS

IR

Vibrations