Geometry & MOs

Info

ID:	431257
PubChem CID:	135171328
Reduced:	OF4N4H10C15 (1)
Stoich.:	AB4C4D10E15 (1)
Weight, g/mol:	395.248524
ΔH_f, kcal/mol:	-138.33
Dipole, Da:	5.97
IP(EA), eV:	-8.75(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,3R)-1-N-[(1H-benzimidazol-2-ylamino)methyl]-1-N-ethyl-3-N-[(3-fluorophenyl)methyl]cyclohexane-1,3-diamine

Drug info:

PubChemData

Smile

C1=CC(=C(N=C1)N2C(=C(C=N2)C3=CC=C(C=C3)OC(F)(F)F)N)F

DOS

IR

Vibrations