Geometry & MOs

Info

ID:	137169
PubChem CID:	52165330
Reduced:	ClO3N5C22H28 (1)
Stoich.:	AB3C5D22E28 (1)
Weight, g/mol:	355.153206
ΔH_f, kcal/mol:	-65.97
Dipole, Da:	3.59
IP(EA), eV:	-8.8(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[(4-formylphenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=CN=C(N=C1CN2CCN(CC2)CC3=CC=C(C=C3)Cl)N4CCOCC4

DOS

IR

Vibrations