Geometry & MOs

Info

ID:	82365
PubChem CID:	49855944
Reduced:	SO4N5C26H35 (1)
Stoich.:	AB4C5D26E35 (1)
Weight, g/mol:	580.250812
ΔH_f, kcal/mol:	-97.74
Dipole, Da:	6.78
IP(EA), eV:	-8.87(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(azepan-1-yl)-N-[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)dibenzothiophen-1-yl]propanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@@H](C[C@@H]1N(C)C2=NC=NC3=C2C=CN3S(=O)(=O)C4=CC=CC=C4)[C@@H](C)COCC(=O)NC

DOS

IR

Vibrations