Geometry & MOs

Info

ID:	49782
PubChem CID:	11533820
Reduced:	O5F6H22C26 (1)
Stoich.:	A5B6C22D26 (1)
Weight, g/mol:	527.165494
ΔH_f, kcal/mol:	-457.38
Dipole, Da:	4.42
IP(EA), eV:	-9.54(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3R)-3-aminopiperidin-1-yl]-N-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]benzimidazole-5-carboxamide;hydrochloride

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

COC(=O)C1=CC=C(C=C1)OC[C@@H](CC2=CC=CC=C2)OC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)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

COC(=O)C1=CC=C(C=C1)OC[C@@H](CC2=CC=CC=C2)OC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):