Geometry & MOs

Info

ID:	85783
PubChem CID:	49879112
Reduced:	ClOSN5C26H28 (1)
Stoich.:	ABCD5E26F28 (1)
Weight, g/mol:	396.198383
ΔH_f, kcal/mol:	37.14
Dipole, Da:	4.6
IP(EA), eV:	-8.4(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(azepan-1-yl)ethyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(N1C2=C(SC3=C2C=CC=N3)C(=O)NCCN4CCN(CC4)C5=CC(=CC=C5)Cl)C

DOS

IR

Vibrations