Geometry & MOs

Info

ID:	449414
PubChem CID:	135298400
Reduced:	BrNH14C24 (1)
Stoich.:	ABC14D24 (1)
Weight, g/mol:	790.478169
ΔH_f, kcal/mol:	133.91
Dipole, Da:	1.04
IP(EA), eV:	-8.38(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-ethyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[3-(hydroxymethyl)-2-oxabicyclo[2.2.2]octane-3-carbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-oxabicyclo[2.2.2]octane-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

C1=CC=C(C=C1)C2=CC3=C(C=C2)N4C5=C(C=CC=C35)C6=C4C(=CC=C6)Br

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

C1=CC=C(C=C1)C2=CC3=C(C=C2)N4C5=C(C=CC=C35)C6=C4C(=CC=C6)Br

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):