Geometry & MOs

Info

ID:	321024
PubChem CID:	126664466
Reduced:	SF2N4O5C29H40 (1)
Stoich.:	AB2C4D5E29F40 (1)
Weight, g/mol:	592.253098
ΔH_f, kcal/mol:	-293.35
Dipole, Da:	3.2
IP(EA), eV:	-8.28(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S,3R)-1-[2-[2-[(6R)-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-5-methyl-1-oxohexan-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[C@H](C1=CC=C(C=C1)F)[C@@H](C(=O)NC2=C(C(=CC=C2)F)CCC3CN[C@@H]4CCCS(N3C4)(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

CC(C)C[C@H](C1=CC=C(C=C1)F)[C@@H](C(=O)NC2=C(C(=CC=C2)F)CCC3CN[C@@H]4CCCS(N3C4)(O)O)NC(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):