Geometry & MOs

Info

ID:	321035
PubChem CID:	126664496
Reduced:	ClFSO4N5C31H43 (1)
Stoich.:	ABCD4E5F31G43 (1)
Weight, g/mol:	681.139102
ΔH_f, kcal/mol:	-164.78
Dipole, Da:	5.91
IP(EA), eV:	-9.22(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2S)-1-(4-chloro-3-fluorophenyl)-1-(5-chloropyridin-3-yl)-3-[2-[2-(2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-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

COCC1CCC(CC1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)NC3=CN=CC(=C3CC[C@H]4CN[C@@H]5CCCS(=O)(=O)N4C5)F)N

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

COCC1CCC(CC1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)NC3=CN=CC(=C3CC[C@H]4CN[C@@H]5CCCS(=O)(=O)N4C5)F)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):