Geometry & MOs

Info

ID:	159440
PubChem CID:	57280178
Reduced:	SN6O8C40H46 (1)
Stoich.:	AB6C8D40E46 (1)
Weight, g/mol:	317.199094
ΔH_f, kcal/mol:	-196.37
Dipole, Da:	6.14
IP(EA), eV:	-8.2(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[[3-(4-oxocyclohexyl)phenyl]methylamino]acetate

Drug info:

PubChemData

Smile

CC(CC(=O)C1=CC=CC=C1)C(=S)N2CCC[C@@H]2C(=O)NC3=NC(=NC4=CC(=C(C=C43)OC)OC)N5CCN(CC5)C(=O)C6=CC(=C(C(=C6)OC)OC)OC

DOS

IR

Vibrations