Geometry & MOs

Info

ID:	437651
PubChem CID:	135226758
Reduced:	FO2N5C25H30 (1)
Stoich.:	AB2C5D25E30 (1)
Weight, g/mol:	453.254003
ΔH_f, kcal/mol:	53.91
Dipole, Da:	2.59
IP(EA), eV:	-8.53(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-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

C1CC2=C[C@H]1[C@H](N2)C(=O)N[C@@H](CC3=C(C=C(C=C3)N4CCC5C4CCN5C6COC6)F)C#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

C1CC2=C[C@H]1[C@H](N2)C(=O)N[C@@H](CC3=C(C=C(C=C3)N4CCC5C4CCN5C6COC6)F)C#N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):