Geometry & MOs

Info

ID:	120881
PubChem CID:	50748301
Reduced:	O4N5C22H25 (1)
Stoich.:	A4B5C22D25 (1)
Weight, g/mol:	429.11642
ΔH_f, kcal/mol:	-91.36
Dipole, Da:	9.08
IP(EA), eV:	-8.43(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-bromophenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC=C(C(=O)N1C(C)C)C2=NOC(=N2)CCC(=O)NC3=CC=C(C=C3)NC(=O)C

DOS

IR

Vibrations