Geometry & MOs

Info

ID:	307558
PubChem CID:	125307487
Reduced:	ClOSN3H18C20 (1)
Stoich.:	ABCD3E18F20 (1)
Weight, g/mol:	398.177647
ΔH_f, kcal/mol:	59.58
Dipole, Da:	7.29
IP(EA), eV:	-9.13(-2.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(2S)-3-[(2S)-butan-2-yl]-6-methyl-4-oxo-2H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide

Drug info:

PubChemData

Smile

CCCCS[C@@H]1N=C2C3=CC=CC=C3N=C2C(=O)N1C4=CC(=CC=C4)Cl

DOS

IR

Vibrations