Geometry & MOs

Info

ID:	449290
PubChem CID:	135297443
Reduced:	OF2N6C28H28 (1)
Stoich.:	AB2C6D28E28 (1)
Weight, g/mol:	475.193215
ΔH_f, kcal/mol:	9.28
Dipole, Da:	5.28
IP(EA), eV:	-9.12(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-[6-[(1S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,2,4-triazol-1-yl]ethanol

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

C[C@@H](CC1=NC(=NN1)C2=NC(=CC=C2)[C@]34CC[C@H](C3(C)C)C5=CC(=NN=C45)C6=C(C=CC=C6F)F)OC

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

C[C@@H](CC1=NC(=NN1)C2=NC(=CC=C2)[C@]34CC[C@H](C3(C)C)C5=CC(=NN=C45)C6=C(C=CC=C6F)F)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):