Geometry & MOs

Info

ID:	302157
PubChem CID:	124349714
Reduced:	ON7C22H33 (1)
Stoich.:	AB7C22D33 (1)
Weight, g/mol:	418.177168
ΔH_f, kcal/mol:	26.51
Dipole, Da:	12.51
IP(EA), eV:	-8.24(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]azepan-2-one

Drug info:

PubChemData

Smile

CCC1=C(N2C(=CC(=N2)C3=NC=CN3C)N=C1C)NC[C@H](CN4CCC[C@H](C4)C)O

DOS

IR

Vibrations