Geometry & MOs

Info

ID:	439295
PubChem CID:	135229063
Reduced:	O2N3C14H21 (1)
Stoich.:	A2B3C14D21 (1)
Weight, g/mol:	524.155666
ΔH_f, kcal/mol:	-33.76
Dipole, Da:	4.22
IP(EA), eV:	-8.34(0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(4-methoxyphenyl)-5-oxo-1H-pyrazol-3-yl]-3-[4-[(8-oxo-7,9-dihydropurin-6-yl)oxy]naphthalen-1-yl]urea

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CCCO/C(=C/N=CN)/CN

DOS

IR

Vibrations