Geometry & MOs

Info

ID:	179724
PubChem CID:	76522313
Reduced:	NF2O3C23H24 (1)
Stoich.:	AB2C3D23E24 (1)
Weight, g/mol:	401.18025
ΔH_f, kcal/mol:	-124.4
Dipole, Da:	6.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769277
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl-(4,4-difluoro-3-hydroxy-1,6-diphenylhex-5-yn-2-yl)carbamic acid

Drug info:

PubChemData

Smile

CC(C)(C)N(C(CC1=CC=CC=C1)C(C(C#CC2=CC=CC=C2)(F)F)O)C(=O)[O-]

DOS

IR

Vibrations