Geometry & MOs

Info

ID:	165337
PubChem CID:	74534707
Reduced:	N2O6C15H15 (1)
Stoich.:	A2B6C15D15 (1)
Weight, g/mol:	495.238273
ΔH_f, kcal/mol:	-100.5
Dipole, Da:	4.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771357
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[1-(2,3-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]naphthalene-2-carboxamide

Drug info:

PubChemData

Smile

CC(=O)C1=C(C(=O)N(C1C2=CC=C(C=C2)[N+](=O)[O-])CCOC)[O-]

DOS

IR

Vibrations