Geometry & MOs

Info

ID:	309752
PubChem CID:	126557077
Reduced:	PF2N5O7C11H16 (1)
Stoich.:	AB2C5D7E11F16 (1)
Weight, g/mol:	458.10466
ΔH_f, kcal/mol:	-401.67
Dipole, Da:	9.47
IP(EA), eV:	-9.49(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanothiophen-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-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

C[C@@H]([C@@](COP(=O)(O)O)(O[C@H](CF)N1C=NC2=C1NC(=NC2=O)N)F)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

C[C@@H]([C@@](COP(=O)(O)O)(O[C@H](CF)N1C=NC2=C1NC(=NC2=O)N)F)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):