Geometry & MOs

Info

ID:	306321
PubChem CID:	125003756
Reduced:	N3O3C23H31 (1)
Stoich.:	A3B3C23D31 (1)
Weight, g/mol:	397.236542
ΔH_f, kcal/mol:	-100.87
Dipole, Da:	5.27
IP(EA), eV:	-9.07(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN(CC1=CC=NC=C1)C[C@]2(CCCN(CC2)C(=O)CC3=CC=C(C=C3)O)O

DOS

IR

Vibrations