Geometry & MOs

Info

ID:	140654
PubChem CID:	52737579
Reduced:	O2N5C23H36 (1)
Stoich.:	A2B5C23D36 (1)
Weight, g/mol:	393.218305
ΔH_f, kcal/mol:	-88.03
Dipole, Da:	1.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755009
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-N-[3-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-methylpropyl]amino]-3-oxopropyl]benzamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](C[NH+](C1)C(C)(C)CNC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)N)C

DOS

IR

Vibrations