Geometry & MOs

Info

ID:	305271
PubChem CID:	124767853
Reduced:	OS2N3C20H21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	344.235145
ΔH_f, kcal/mol:	51.01
Dipole, Da:	4.52
IP(EA), eV:	-8.93(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzoylpentanoate

Drug info:

PubChemData

Smile

CC[C@@H](C(=O)NN=C(CC)C1=CC=CC=C1)SC2=NC3=CC=CC=C3S2

DOS

IR

Vibrations