Geometry & MOs

Info

ID:	307407
PubChem CID:	125299823
Reduced:	SO4N5C14H15 (1)
Stoich.:	AB4C5D14E15 (1)
Weight, g/mol:	435.116524
ΔH_f, kcal/mol:	-100.71
Dipole, Da:	9.35
IP(EA), eV:	-9.4(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-2-(4-fluorophenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-7H-pyrazolo[1,5-d][1,2,4]triazin-4-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)N[C@@H]2C(=NC(=NC2=O)SCC(=O)N)N

DOS

IR

Vibrations