Geometry & MOs

Info

ID:	416451
PubChem CID:	135089464
Reduced:	ON2C9H14 (2)
Stoich.:	AB2C9D14 (2)
Weight, g/mol:	398.231791
ΔH_f, kcal/mol:	-77.81
Dipole, Da:	7.44
IP(EA), eV:	-9.07(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,4-dimethoxyphenyl)-2-[4-(dimethylamino)azepan-1-yl]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CCCC1=CN=C(N=C1N2CC[C@]3(CCCN([C@@H]3C2)C)C(=O)O)C

DOS

IR

Vibrations