Geometry & MOs

Info

ID:	127246
PubChem CID:	50996218
Reduced:	FN4O6C27H31 (1)
Stoich.:	AB4C6D27E31 (1)
Weight, g/mol:	512.207113
ΔH_f, kcal/mol:	-229.92
Dipole, Da:	6.45
IP(EA), eV:	-8.9(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-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=C(C2=NC=CC(=C2N1)C3=CC(=C(C=C3OCC4CC4)F)OC)C(=O)N[C@@H]5CN(C[C@H]5O)C(=O)[C@H](C)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

CC1=C(C2=NC=CC(=C2N1)C3=CC(=C(C=C3OCC4CC4)F)OC)C(=O)N[C@@H]5CN(C[C@H]5O)C(=O)[C@H](C)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):