Geometry & MOs

Info

ID:	321000
PubChem CID:	126664384
Reduced:	ClFSN4O5C28H36 (1)
Stoich.:	ABCD4E5F28G36 (1)
Weight, g/mol:	699.196347
ΔH_f, kcal/mol:	-228.3
Dipole, Da:	6.77
IP(EA), eV:	-9.33(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S)-1-[4-(4-chlorophenyl)-1-methylsulfonylpiperidin-4-yl]-2-[2-[2-[(6R,9S)-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]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@H](C1=CC=C(C=C1)Cl)[C@@H](C(=O)NC2=C(C(=CC=C2)F)CCC3CNC4CCCS(=O)(=O)N3C4)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@H](C1=CC=C(C=C1)Cl)[C@@H](C(=O)NC2=C(C(=CC=C2)F)CCC3CNC4CCCS(=O)(=O)N3C4)NC(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):