Geometry & MOs

Info

ID:	327933
PubChem CID:	126691421
Reduced:	OSN5H21C22 (1)
Stoich.:	ABC5D21E22 (1)
Weight, g/mol:	442.233094
ΔH_f, kcal/mol:	68.64
Dipole, Da:	5.9
IP(EA), eV:	-9.28(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-O-benzyl 1-O-tert-butyl (2R,3R)-2-(2-cyclopropylethyl)-3-(4,4,4-trifluorobutyl)butanedioate

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](CCO1)N2C(=NC3=CN=C4C=CC(=CC4=C32)C#N)CC5=CSC(=N5)C

DOS

IR

Vibrations