Geometry & MOs

Info

ID:	331550
PubChem CID:	127248957
Reduced:	SN2O4C20H26 (1)
Stoich.:	AB2C4D20E26 (1)
Weight, g/mol:	422.166414
ΔH_f, kcal/mol:	-134.72
Dipole, Da:	5.58
IP(EA), eV:	-8.35(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-hydroxy-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-1-yl]-phenylmethanone

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)C(=O)C)O)COC3=CC=C(C=C3)OC

DOS

IR

Vibrations