Geometry & MOs

Info

ID:	430793
PubChem CID:	135170860
Reduced:	ClSN3O4C20H22 (1)
Stoich.:	ABC3D4E20F22 (1)
Weight, g/mol:	445.247775
ΔH_f, kcal/mol:	-82.42
Dipole, Da:	1.89
IP(EA), eV:	-8.47(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide

Drug info:

PubChemData

Smile

CN(C1=CC2=C(N=C1)OCC3(CC3)N(C2)C(=O)CO)SC4=C(C=CC(=C4)Cl)OC

DOS

IR

Vibrations