Geometry & MOs

Info

ID:	126145
PubChem CID:	50953182
Reduced:	ClN3O4H16C17 (1)
Stoich.:	AB3C4D16E17 (1)
Weight, g/mol:	279.162314
ΔH_f, kcal/mol:	-103.91
Dipole, Da:	5.41
IP(EA), eV:	-9.72(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]ethanone

Drug info:

PubChemData

Smile

C1CN(CCC1(C(=O)O)OC2=CC=C(C=C2)Cl)C(=O)C3=NC=NC=C3

DOS

IR

Vibrations