Geometry & MOs

Info

ID:	436411
PubChem CID:	135200493
Reduced:	ClF2O2N6H25C27 (1)
Stoich.:	AB2C2D6E25F27 (1)
Weight, g/mol:	532.082887
ΔH_f, kcal/mol:	-75.34
Dipole, Da:	5.4
IP(EA), eV:	-8.7(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[1-[2-(4-carboxytriazol-1-yl)-5-chloro-3-ethylphenyl]propan-2-yl]-4-chloro-3-fluorophenyl]triazole-4-carboxylic acid

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]1CCCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3C)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5F)Cl)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

C[C@@H]1CCCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3C)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5F)Cl)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):