Geometry & MOs

Info

ID:	419023
PubChem CID:	135107359
Reduced:	SN5O8C38H47 (1)
Stoich.:	AB5C8D38E47 (1)
Weight, g/mol:	345.089849
ΔH_f, kcal/mol:	-227.39
Dipole, Da:	6.7
IP(EA), eV:	-8.68(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3R,4S)-N-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

CC(C)[C@@H]1C(=O)NCCCC2=CC(=C(C=C2)OC)OCC(=O)NCCC[C@@H](C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)NC(=O)C4=CC=C(S4)C(=O)C

DOS

IR

Vibrations