Geometry & MOs

Info

ID:	325858
PubChem CID:	126685320
Reduced:	SF2O4N6C31H38 (1)
Stoich.:	AB2C4D6E31F38 (1)
Weight, g/mol:	662.218604
ΔH_f, kcal/mol:	-166.98
Dipole, Da:	5.99
IP(EA), eV:	-8.91(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[2-[2-(2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate

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)OC1=NC=C(C=N1)[C@H](C2=CC=C(C=C2)F)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CCC4CN[C@@H]5CCCS(=O)(=O)N4C5)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

CC(C)OC1=NC=C(C=N1)[C@H](C2=CC=C(C=C2)F)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CCC4CN[C@@H]5CCCS(=O)(=O)N4C5)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):