Geometry & MOs

Info

ID:	433374
PubChem CID:	135173511
Reduced:	BrSN4O4H27C28 (1)
Stoich.:	ABC4D4E27F28 (1)
Weight, g/mol:	534.21009
ΔH_f, kcal/mol:	-75.81
Dipole, Da:	3.29
IP(EA), eV:	-9.49(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-[(2S)-2-(4-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(=C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NCC2=CC=C(C=C2)C3=C(N=CS3)Br)O)N4CC5=CC=CC=C5C4=O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(=C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NCC2=CC=C(C=C2)C3=C(N=CS3)Br)O)N4CC5=CC=CC=C5C4=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):