Geometry & MOs

Info

ID:	321067
PubChem CID:	126664619
Reduced:	SF3N5O6C31H36 (1)
Stoich.:	AB3C5D6E31F36 (1)
Weight, g/mol:	661.218189
ΔH_f, kcal/mol:	-303.49
Dipole, Da:	5.63
IP(EA), eV:	-8.83(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2S)-1-(3,4-difluorophenyl)-3-[2-[2-(2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(6-methoxypyridin-3-yl)-3-oxopropan-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

COC1=NC=C(C=C1)[C@H](C2=CC(=C(C=C2)F)F)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CCC4CNC5CCCS(N4C5)(O)O)NC(=O)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

COC1=NC=C(C=C1)[C@H](C2=CC(=C(C=C2)F)F)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CCC4CNC5CCCS(N4C5)(O)O)NC(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):