Geometry & MOs

Info

ID:	443987
PubChem CID:	135260933
Reduced:	FO2N7C26H28 (1)
Stoich.:	AB2C7D26E28 (1)
Weight, g/mol:	464.197217
ΔH_f, kcal/mol:	-1.73
Dipole, Da:	2.69
IP(EA), eV:	-8.54(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one

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=CNC2=NC=CC(=C12)OC3=C(C=C(C=C3)C[C@@H](C(=O)N4CCN(CC4)CC5=CN=NC=C5)N)F

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=CNC2=NC=CC(=C12)OC3=C(C=C(C=C3)C[C@@H](C(=O)N4CCN(CC4)CC5=CN=NC=C5)N)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):