Geometry & MOs

Info

ID:	297612
PubChem CID:	117623790
Reduced:	NO6C32H51 (1)
Stoich.:	AB6C32D51 (1)
Weight, g/mol:	320.153621
ΔH_f, kcal/mol:	-331.7
Dipole, Da:	5.13
IP(EA), eV:	-8.91(0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[3-[3-(4-fluorophenyl)prop-2-ynoylamino]propyl]carbamate

Drug info:

PubChemData

Smile

CCCCC[C@@H](CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC3=C(C2)C(=CC=C3)OCC(=O)OC(CC)CC(=O)NC(C)(C)C)O)O

DOS

IR

Vibrations