Geometry & MOs

Info

ID:	420966
PubChem CID:	135115133
Reduced:	SN2O2C19H22 (1)
Stoich.:	AB2C2D19E22 (1)
Weight, g/mol:	336.241293
ΔH_f, kcal/mol:	-43.03
Dipole, Da:	6.26
IP(EA), eV:	-9.19(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azepan-1-yl)-4-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]butane-1,4-dione

Drug info:

PubChemData

Smile

C1COC2(CCN(CC2)C(=O)CCC3=CC=NC=C3)C4=C1C=CS4

DOS

IR

Vibrations