Geometry & MOs

Info

ID:	145136
PubChem CID:	53468724
Reduced:	Cl2O2N3C21H23 (1)
Stoich.:	A2B2C3D21E23 (1)
Weight, g/mol:	286.179361
ΔH_f, kcal/mol:	-84.61
Dipole, Da:	3.21
IP(EA), eV:	-8.87(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-tert-butyl-3-methyl-8-phenyl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4,5]tetrazin-4-one

Drug info:

PubChemData

Smile

CC1([C@@H]2C[C@]34CCCN3C[C@@]2(C[C@]15C6=CC(=C(C=C6NC5=O)Cl)Cl)NC4=O)C

DOS

IR

Vibrations