Geometry & MOs

Info

ID:	328169
PubChem CID:	126692899
Reduced:	F4N5C21H23 (1)
Stoich.:	A4B5C21D23 (1)
Weight, g/mol:	457.170115
ΔH_f, kcal/mol:	-113.7
Dipole, Da:	6.06
IP(EA), eV:	-9.0(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5S,6S)-7-[5-(trifluoromethyl)-8-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane

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

C1CC(C2=NC(=NN2C1)N3[C@H]4[C@@H]3[C@@H]5CNCC5CC4)C6=C(C=C(C=C6)C(F)(F)F)F

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

C1CC(C2=NC(=NN2C1)N3[C@H]4[C@@H]3[C@@H]5CNCC5CC4)C6=C(C=C(C=C6)C(F)(F)F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):