Geometry & MOs

Info

ID:	165335
PubChem CID:	74534613
Reduced:	ClO3N4H18C20 (1)
Stoich.:	AB3C4D18E20 (1)
Weight, g/mol:	449.158685
ΔH_f, kcal/mol:	-19.83
Dipole, Da:	2.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.900903
Charge, e:	0

Chem-info

IUPAC name:

[5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 1H-indole-3-carboxylate

Drug info:

PubChemData

Smile

C1CN(CCN1C2=CC=CC=C2Cl)C(=O)C[N+]3=NC(=O)C4=CC=CC=C4C3=O

DOS

IR

Vibrations