Geometry & MOs

Info

ID:	307979
PubChem CID:	125311130
Reduced:	O4N5C21H23 (1)
Stoich.:	A4B5C21D23 (1)
Weight, g/mol:	479.12634
ΔH_f, kcal/mol:	-39.66
Dipole, Da:	5.08
IP(EA), eV:	-8.39(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-7-[[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-(furan-2-yl)-7H-pyrazolo[1,5-d][1,2,4]triazin-4-one

Drug info:

PubChemData

Smile

CCC1=NC(=NC(=O)C1)N2C(=CC(=N2)C)NC(=O)/C=C/C3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations