Geometry & MOs

Info

ID:	321041
PubChem CID:	126664524
Reduced:	ClSO3F4N5C30H32 (1)
Stoich.:	ABC3D4E5F30G32 (1)
Weight, g/mol:	654.20904
ΔH_f, kcal/mol:	-235.87
Dipole, Da:	8.01
IP(EA), eV:	-9.52(-1.01)
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]-3,6-difluoroanilino]-1-(oxan-4-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

C1CC2CN(C(CN2)CCC3=C(C=CC=C3F)NC(=O)[C@H]([C@@H](C4=CC=C(C=C4)Cl)C5=CN=C(C=C5)C(F)(F)F)N)S(=O)(=O)C1

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

C1CC2CN(C(CN2)CCC3=C(C=CC=C3F)NC(=O)[C@H]([C@@H](C4=CC=C(C=C4)Cl)C5=CN=C(C=C5)C(F)(F)F)N)S(=O)(=O)C1

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):