Geometry & MOs

Info

ID:	54840
PubChem CID:	17389386
Reduced:	N3O4C17H17 (1)
Stoich.:	A3B4C17D17 (1)
Weight, g/mol:	419.184506
ΔH_f, kcal/mol:	-102.82
Dipole, Da:	4.01
IP(EA), eV:	-9.24(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[(Z)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]phenyl]adamantane-1-carboxamide

Drug info:

PubChemData

Smile

C1CC(=NC2=CC=NC=C2)N(C1)C3=CC=CC=C3.C(=O)(C(=O)O)O

DOS

IR

Vibrations