Geometry & MOs

Info

ID:	306320
PubChem CID:	125003755
Reduced:	SN3O4C18H27 (1)
Stoich.:	AB3C4D18E27 (1)
Weight, g/mol:	397.236542
ΔH_f, kcal/mol:	-167.3
Dipole, Da:	3.36
IP(EA), eV:	-9.28(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4R)-4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyazepan-1-yl]-2-(4-hydroxyphenyl)ethanone

Drug info:

PubChemData

Smile

CC(C)[C@H]1COC(=O)N1C2=NC=CC(=C2)CC3CCN(CC3)S(=O)(=O)C

DOS

IR

Vibrations