Geometry & MOs

Info

ID:	309800
PubChem CID:	126559756
Reduced:	ClF2N3O3C31H40 (1)
Stoich.:	AB2C3D3E31F40 (1)
Weight, g/mol:	312.23006
ΔH_f, kcal/mol:	-217.27
Dipole, Da:	3.49
IP(EA), eV:	-8.76(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-hydroxy-4-methylcyclohexyl)propan-2-yl 3-ethyl-3-methyl-2-oxopentanoate

Drug info:

PubChemData

Smile

C[C@H]1CN(CCN1C(=O)[C@@H]2CN(C[C@H]2C3=C(C=C(C=C3)Cl)F)C(C)(C)C)[C@@H](CC4=C(C=C(C=C4)C)F)C(=O)OC

DOS

IR

Vibrations