Geometry & MOs

Info

ID:

431126

PubChem CID:

135171196

Reduced:

SN3O3C23H26 (2)

Stoich.:

AB3C3D23E26 (2)

Weight, g/mol:

394.21689

ΔHf, kcal/mol:

-133.26

Dipole, Da:

7.82

IP(EA), eV:

 -8.7(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-fluoro-1H-benzimidazole-2-carboxamide

Drug info:

PubChemData

Smile

CCN([C@@H]1C[C@@H](CS(=O)(=O)C1)NCC2=CC=C(C=C2)C3=CC4=C(C=C3)NC(=C4)C(=O)N(CC)C5C[C@H](CS(=O)(=O)C5)NCC6=CC=CC=C6)C(=O)C7=CC8=CC=CC=C8N7

DOS

IR

Vibrations