Geometry & MOs

Info

ID:	375082
PubChem CID:	131465836
Reduced:	SCl2O2H6C10 (1)
Stoich.:	AB2C2D6E10 (1)
Weight, g/mol:	203.105862
ΔH_f, kcal/mol:	-57.28
Dipole, Da:	4.82
IP(EA), eV:	-9.36(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)butan-1-one

Drug info:

PubChemData

Smile

C1=CC(=C2C(=C1)SC(=C2CCl)Cl)C(=O)O

DOS

IR

Vibrations