Geometry & MOs

Info

ID:	134010
PubChem CID:	51625015
Reduced:	O2N3C24H34 (1)
Stoich.:	A2B3C24D34 (1)
Weight, g/mol:	396.265102
ΔH_f, kcal/mol:	-44.76
Dipole, Da:	4.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.083959
Charge, e:	1

Chem-info

IUPAC name:

(2R)-N-(2,5-dimethylphenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]propanamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)[C@@H](C)C(=O)NC3=C(C=CC(=C3)C)C

DOS

IR

Vibrations