Geometry & MOs

Info

ID:	331565
PubChem CID:	127248972
Reduced:	SN2O4C23H32 (1)
Stoich.:	AB2C4D23E32 (1)
Weight, g/mol:	423.161663
ΔH_f, kcal/mol:	-145.03
Dipole, Da:	6.93
IP(EA), eV:	-8.51(-0.85)
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]-pyridin-2-ylmethanone

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations