Geometry & MOs

Info

ID:	314865
PubChem CID:	126623834
Reduced:	ClF2O3N4H27C31 (1)
Stoich.:	AB2C3D4E27F31 (1)
Weight, g/mol:	722.14999
ΔH_f, kcal/mol:	-133.37
Dipole, Da:	5.89
IP(EA), eV:	-8.96(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-1-[2-[5-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]pyrimidin-5-yl]-3-acetylindol-1-yl]acetyl]-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide

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

CC1=NC=C(C=N1)C2=CC(=CC(=C2)CC(=O)N3C[C@@H](C[C@H]3C(=O)NC4=CC=CC(=C4F)C5=CC=CC=C5Cl)F)OC

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

CC1=NC=C(C=N1)C2=CC(=CC(=C2)CC(=O)N3C[C@@H](C[C@H]3C(=O)NC4=CC=CC(=C4F)C5=CC=CC=C5Cl)F)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):