Geometry & MOs

Info

ID:	138139
PubChem CID:	52317707
Reduced:	FON2C6H6 (3)
Stoich.:	ABC2D6E6 (3)
Weight, g/mol:	383.244701
ΔH_f, kcal/mol:	-176.63
Dipole, Da:	1.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.065413
Charge, e:	1

Chem-info

IUPAC name:

2-(6-benzyl-2-methyl-4-oxo-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-3-yl)-N-(3-methylbutyl)acetamide

Drug info:

PubChemData

Smile

C1COCCN1C2=NC=C[N+]3=C2NN(C3=O)CC(=O)NC4=CC=CC(=C4)C(F)(F)F

DOS

IR

Vibrations