Geometry & MOs

Info

ID:	122992
PubChem CID:	50829597
Reduced:	SN4O5H20C23 (1)
Stoich.:	AB4C5D20E23 (1)
Weight, g/mol:	397.166938
ΔH_f, kcal/mol:	-33.04
Dipole, Da:	1.89
IP(EA), eV:	-8.89(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1C2=NOC(=N2)CSC3=NC4=CC5=C(C=C4C(=O)N3C6CC6)OCO5

DOS

IR

Vibrations