Geometry & MOs

Info

ID:	144368
PubChem CID:	53356817
Reduced:	FCl2N4O4C33H41 (1)
Stoich.:	AB2C4D4E33F41 (1)
Weight, g/mol:	431.071594
ΔH_f, kcal/mol:	-244.8
Dipole, Da:	2.89
IP(EA), eV:	-9.38(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-chloro-2-(2-chloro-6-fluorophenyl)-N-(2-ethyl-5-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide

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

CC(C)(C)C[C@@H]1CN([C@@H]([C@@]12C3=C(C=C(C=C3)Cl)NC2=O)C4=C(C(=CC=C4)Cl)F)C(=O)NC5CCN(CC5)C(=O)OC(C)(C)C

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

CC(C)(C)C[C@@H]1CN([C@@H]([C@@]12C3=C(C=C(C=C3)Cl)NC2=O)C4=C(C(=CC=C4)Cl)F)C(=O)NC5CCN(CC5)C(=O)OC(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):