Geometry & MOs

Info

ID:	322337
PubChem CID:	126669822
Reduced:	N2O3C28H28 (1)
Stoich.:	A2B3C28D28 (1)
Weight, g/mol:	490.228123
ΔH_f, kcal/mol:	-49.86
Dipole, Da:	4.6
IP(EA), eV:	-8.78(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[3-fluoro-5-phenyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole

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(C=C(C=C1)C2=CC(=NC3=CC=CC=C32)C(C)N[C@H](C)C4=CC(=CC=C4)OC)C(=O)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(C=C(C=C1)C2=CC(=NC3=CC=CC=C32)C(C)N[C@H](C)C4=CC(=CC=C4)OC)C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):