Geometry & MOs

Info

ID:	140614
PubChem CID:	52730219
Reduced:	BrO2N4C20H28 (1)
Stoich.:	AB2C4D20E28 (1)
Weight, g/mol:	395.220892
ΔH_f, kcal/mol:	-5.98
Dipole, Da:	7.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754502
Charge, e:	0

Chem-info

IUPAC name:

(2R)-1-[[3-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC[NH+](CC)CCN(C1=CC(=CC=C1)Br)C(=O)C(=O)C2=C(N(N=C2C)C)C

DOS

IR

Vibrations