Geometry & MOs

Info

ID:	307390
PubChem CID:	125299763
Reduced:	O2S2N7C23H23 (1)
Stoich.:	A2B2C7D23E23 (1)
Weight, g/mol:	427.092139
ΔH_f, kcal/mol:	92.6
Dipole, Da:	4.81
IP(EA), eV:	-8.24(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-phenyl-3-propyl-2H-pyrrolo[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC[C@@H]1NN=C(S1)NC(=O)CSC2=NN=C(N2C3=CC(=CC=C3)OC)C4=C5C=CC=CC5=NC4

DOS

IR

Vibrations