Geometry & MOs

Info

ID:	434581
PubChem CID:	135175256
Reduced:	BrSF2N3O4C29H30 (1)
Stoich.:	ABC2D3E4F29G30 (1)
Weight, g/mol:	604.176739
ΔH_f, kcal/mol:	-171.45
Dipole, Da:	6.15
IP(EA), eV:	-9.21(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-[4-(trifluoromethyl)-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

C1CC1OC2=CC3=C(C=C2)C=C(C=C3)S(=O)(=O)N[C@@H](C(=O)N4C5CCC4CC(C5)N)C(C6=CC=C(C=C6)Br)(F)F

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

C1CC1OC2=CC3=C(C=C2)C=C(C=C3)S(=O)(=O)N[C@@H](C(=O)N4C5CCC4CC(C5)N)C(C6=CC=C(C=C6)Br)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):