Geometry & MOs

Info

ID:	166705
PubChem CID:	74723771
Reduced:	O3N4H21C23 (1)
Stoich.:	A3B4C21D23 (1)
Weight, g/mol:	433.198814
ΔH_f, kcal/mol:	50.35
Dipole, Da:	35.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.938411
Charge, e:	1

Chem-info

IUPAC name:

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methyl-[(4-oxo-4aH-quinazolin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(C2=CC=CC=C2)[NH2+]CC(=O)NC3=CC4=NC(=O)N=C4C=C3

DOS

IR

Vibrations