Geometry & MOs

Info

ID:	229571
PubChem CID:	87568061
Reduced:	NTiCl2H20C26 (1)
Stoich.:	ABC2D20E26 (1)
Weight, g/mol:	542.199345
ΔH_f, kcal/mol:	127.67
Dipole, Da:	1.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 3.743548
Charge, e:	0

Chem-info

IUPAC name:

benzyl N-[(2S)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate

Drug info:

PubChemData

Smile

C1C2=CC=CC=C2C3=C1C(=CC=C3)C4=CC=CC=C4C[N-]C5=CC=CC=C5.[Cl-].[Cl-].[Ti+3]

DOS

IR

Vibrations