Geometry & MOs

Info

ID:	435808
PubChem CID:	135192476
Reduced:	ClFON6H10C13 (1)
Stoich.:	ABCD6E10F13 (1)
Weight, g/mol:	660.153588
ΔH_f, kcal/mol:	39.51
Dipole, Da:	6.84
IP(EA), eV:	-9.49(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(9R)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]pyridin-3-yl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

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(=C1N(/C=C(/C#N)\N)N)C2=CC(=O)N=CN2)F)Cl

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(=C1N(/C=C(/C#N)\N)N)C2=CC(=O)N=CN2)F)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):