Geometry & MOs

Info

ID:	174897
PubChem CID:	75826998
Reduced:	N2O3C23H28 (1)
Stoich.:	A2B3C23D28 (1)
Weight, g/mol:	393.187484
ΔH_f, kcal/mol:	-80.98
Dipole, Da:	7.89
IP(EA), eV:	-8.48(0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-4-ylazepan-1-yl)pentan-1-one

Drug info:

PubChemData

Smile

CC1(CC2=C(O1)C(=CC=C2)OCC(=O)N3CCCCCC3C4=CC=NC=C4)C

DOS

IR

Vibrations