Geometry & MOs

Info

ID:	137164
PubChem CID:	52164406
Reduced:	ClO2N5C23H31 (1)
Stoich.:	AB2C5D23E31 (1)
Weight, g/mol:	443.208803
ΔH_f, kcal/mol:	-34.02
Dipole, Da:	7.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.785516
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=CN=C(N=C1C[NH+]2CCN(CC2)CC3=CC=C(C=C3)Cl)N4CCCC4

DOS

IR

Vibrations