Geometry & MOs

Info

ID:	37302
PubChem CID:	8019313
Reduced:	SN3O5C19H30 (1)
Stoich.:	AB3C5D19E30 (1)
Weight, g/mol:	421.246438
ΔH_f, kcal/mol:	-167.45
Dipole, Da:	6.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754483
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)NC(=O)C[NH+]3CCCCCC3

DOS

IR

Vibrations