Geometry & MOs

Info

ID:	321068
PubChem CID:	126664621
Reduced:	SF3N5O6C31H34 (1)
Stoich.:	AB3C5D6E31F34 (1)
Weight, g/mol:	680.281062
ΔH_f, kcal/mol:	-317.89
Dipole, Da:	11.65
IP(EA), eV:	-9.07(-0.65)
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-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-oxopropan-2-yl]-methylcarbamic 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

COC1=NC=C(C=C1)[C@H](C2=CC(=C(C=C2)F)F)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CCC4CNC5CCCS(=O)(=O)N4C5)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

COC1=NC=C(C=C1)[C@H](C2=CC(=C(C=C2)F)F)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CCC4CNC5CCCS(=O)(=O)N4C5)NC(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):