Geometry & MOs

Info

ID:	173406
PubChem CID:	75635848
Reduced:	Cl2N3O5H20C26 (1)
Stoich.:	A2B3C5D20E26 (1)
Weight, g/mol:	495.221858
ΔH_f, kcal/mol:	-78.61
Dipole, Da:	22.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.960499
Charge, e:	1

Chem-info

IUPAC name:

5-[3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]propyl]-6H-benzo[b][1]benzothiepine-5-carbonitrile

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC(=CC=C1)N2C(=CC(=C2C)C=C3C(=NC(=O)N(C3=O)C4=C(C=C(C=C4)Cl)Cl)[O-])C

DOS

IR

Vibrations