Geometry & MOs

Info

ID:	167264
PubChem CID:	74799173
Reduced:	ON5C23H30 (1)
Stoich.:	AB5C23D30 (1)
Weight, g/mol:	497.186318
ΔH_f, kcal/mol:	93.03
Dipole, Da:	3.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.965358
Charge, e:	0

Chem-info

IUPAC name:

N-[[7-[3-(4-fluorophenyl)benzoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-6-oxo-3H-pyridazine-3-carboxamide

Drug info:

PubChemData

Smile

C[NH+](CCC1CNNC1)CC2=CN(N=C2C3=CC(=CC=C3)OC)C4=CC=CC=C4

DOS

IR

Vibrations