Geometry & MOs

Info

ID:	321018
PubChem CID:	126664442
Reduced:	SF4N4O5C21H24 (1)
Stoich.:	AB4C4D5E21F24 (1)
Weight, g/mol:	718.221496
ΔH_f, kcal/mol:	-351.74
Dipole, Da:	7.86
IP(EA), eV:	-9.8(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-oxo-1-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propan-2-yl]carbamic acid

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)OC(=O)N1CC(N2CC1CCCS2(=O)=O)C#CC3=C(C=NC=C3NC(=O)C(F)(F)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

CC(C)(C)OC(=O)N1CC(N2CC1CCCS2(=O)=O)C#CC3=C(C=NC=C3NC(=O)C(F)(F)F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):