Geometry & MOs

Info

ID:	449134
PubChem CID:	135296252
Reduced:	O11C13H24 (1)
Stoich.:	A11B13C24 (1)
Weight, g/mol:	466.16166
ΔH_f, kcal/mol:	-509.89
Dipole, Da:	1.7
IP(EA), eV:	-10.51(0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-[(3R,6R)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol

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(C1C(C([C@](C1O)(CO)O)O)OC2C([C@H](C(C(O2)CO)O)O)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

C(C1C(C([C@](C1O)(CO)O)O)OC2C([C@H](C(C(O2)CO)O)O)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):