Geometry & MOs

Info

ID:	376570
PubChem CID:	134222590
Reduced:	FO5N9C26H26 (1)
Stoich.:	AB5C9D26E26 (1)
Weight, g/mol:	155.076871
ΔH_f, kcal/mol:	-95.98
Dipole, Da:	9.98
IP(EA), eV:	-9.44(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S)-5-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole

Drug info:

PubChemData

Smile

C1COC(=O)C1N2C=CC(N2)NC(=O)C3CC(CN3C(=O)CN4C5=C(C=C(C=C5)C6=CN=NC=C6)C(=N4)C(=O)N)F

DOS

IR

Vibrations