Geometry & MOs

Info

ID:	46189
PubChem CID:	10522919
Reduced:	OSN2H14C23 (1)
Stoich.:	ABC2D14E23 (1)
Weight, g/mol:	366.219495
ΔH_f, kcal/mol:	94.95
Dipole, Da:	4.62
IP(EA), eV:	-8.6(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(S)-[(1R,2R,5R)-5-tert-butyl-2-hydroxycyclohexyl]-phenylmethyl] benzoate

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)N=C3C(=C2C4=CC=CC=C4)C5=C(S3)C=CC(=C5)C#N

DOS

IR

Vibrations