Geometry & MOs

Info

ID:	400008
PubChem CID:	135044470
Reduced:	OC19H20 (1)
Stoich.:	AB19C20 (1)
Weight, g/mol:	250.10659
ΔH_f, kcal/mol:	10.86
Dipole, Da:	3.32
IP(EA), eV:	-9.28(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-methyl-9-nitro-3-prop-2-ynyl-2,4,5,7-tetrahydro-1H-pyrrolo[1,2-a][1,3,5]triazepin-8-one

Drug info:

PubChemData

Smile

CC(C)(CC1=CC=CC=C1)C(=O)C2=CC=C(C=C2)C=C

DOS

IR

Vibrations