Geometry & MOs

Info

ID:	447384
PubChem CID:	135282507
Reduced:	FCl2N3O3H26C27 (1)
Stoich.:	AB2C3D3E26F27 (1)
Weight, g/mol:	623.211089
ΔH_f, kcal/mol:	-101.41
Dipole, Da:	6.41
IP(EA), eV:	-9.58(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyrimidine-5-carbonitrile

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)(C1=CC2=C(C(=C1)F)[C@@](N(C2=O)CC3=NC=C(C=C3)Cl)(C4=CC=C(C=C4)Cl)OCC5(CC5)N)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)(C1=CC2=C(C(=C1)F)[C@@](N(C2=O)CC3=NC=C(C=C3)Cl)(C4=CC=C(C=C4)Cl)OCC5(CC5)N)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):