Geometry & MOs

Info

ID:	233598
PubChem CID:	91145592
Reduced:	SCl2F2O4N14H36C42 (1)
Stoich.:	AB2C2D4E14F36G42 (1)
Weight, g/mol:	260.106196
ΔH_f, kcal/mol:	24.51
Dipole, Da:	9.54
IP(EA), eV:	-8.65(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1H-benzimidazol-2-yl)isoquinolin-3-amine

Drug info:

PubChemData

Smile

C=C(C1=CN=C(C=C1)CNC2=NNC3=C2N=CN=C3C(=O)NCC4=CC(=C(C=C4)F)Cl)O.C=S(=O)(C1=CC=C(C=C1)CNC2=NNC3=C2N=CN=C3C(=O)NCC4=CC(=C(C=C4)F)Cl)N

DOS

IR

Vibrations