Geometry & MOs

Info

ID:	212395
PubChem CID:	81060404
Reduced:	N3O3H11C14 (1)
Stoich.:	A3B3C11D14 (1)
Weight, g/mol:	263.145619
ΔH_f, kcal/mol:	33.54
Dipole, Da:	5.36
IP(EA), eV:	-10.23(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(azepan-1-yl)-2,6-dimethylpyridine-3-carbothioamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=N1)C)C#N)OC2=CC=CC(=C2)[N+](=O)[O-]

DOS

IR

Vibrations