Geometry & MOs

Info

ID:	449114
PubChem CID:	135296074
Reduced:	OF2N6H24C26 (1)
Stoich.:	AB2C6D24E26 (1)
Weight, g/mol:	448.207468
ΔH_f, kcal/mol:	27.37
Dipole, Da:	4.44
IP(EA), eV:	-9.53(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(oxan-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

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](C1=NN(C=C1)C2=NC=CC(=N2)[C@]34CC[C@H](C3(C)C)C5=CC(=NN=C45)C6=C(C=CC=C6F)F)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

C[C@H](C1=NN(C=C1)C2=NC=CC(=N2)[C@]34CC[C@H](C3(C)C)C5=CC(=NN=C45)C6=C(C=CC=C6F)F)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):