Geometry & MOs

Info

ID:	229528
PubChem CID:	87567943
Reduced:	BrNCl2O3H10C13 (1)
Stoich.:	ABC2D3E10F13 (1)
Weight, g/mol:	576.255955
ΔH_f, kcal/mol:	-26.75
Dipole, Da:	2.82
IP(EA), eV:	-10.03(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (2S)-2-amino-3-[(2S,5R)-2-carbamoyl-5-ethynylpyrrolidin-1-yl]-3-oxo-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]propanoate

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

C1[C@H]([C@@H](CC(=C1Br)C=O)[N+](=O)[O-])C2=C(C=C(C=C2)Cl)Cl

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

C1[C@H]([C@@H](CC(=C1Br)C=O)[N+](=O)[O-])C2=C(C=C(C=C2)Cl)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):