Geometry & MOs

Info

ID:	331537
PubChem CID:	127248944
Reduced:	SN4O4C22H26 (1)
Stoich.:	AB4C4D22E26 (1)
Weight, g/mol:	440.224597
ΔH_f, kcal/mol:	-47.1
Dipole, Da:	4.15
IP(EA), eV:	-8.95(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)C(=O)C3=NON=C3C)O)CCOC4=CC=CC=C4

DOS

IR

Vibrations