Geometry & MOs

Info

ID:	427459
PubChem CID:	135159083
Reduced:	ON3H10C12 (2)
Stoich.:	AB3C10D12 (2)
Weight, g/mol:	455.206973
ΔH_f, kcal/mol:	58.16
Dipole, Da:	4.48
IP(EA), eV:	-7.97(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[3-(6,7-dihydro-5H-pyrrolo[3,4-f]benzimidazol-2-ylidene)-2-methyl-4-nitroso-1H-pyrazol-5-yl]phenyl]azepan-2-one

Drug info:

PubChemData

Smile

CN1C(=C2NC3=C(N2)C=C4CNCC4=C3)C(=O)C(=N1)C5=CC=C(C=C5)C6=CC=CNC6=O

DOS

IR

Vibrations