Geometry & MOs

Info

ID:	136767
PubChem CID:	52097101
Reduced:	ClN3O3H22C23 (1)
Stoich.:	AB3C3D22E23 (1)
Weight, g/mol:	398.068491
ΔH_f, kcal/mol:	-26.25
Dipole, Da:	4.56
IP(EA), eV:	-8.98(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-methoxyphenyl) 2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OCCCOC2=CC=CC(=C2)/C=N\NC(=O)C3=CC=NC=C3)Cl

DOS

IR

Vibrations