Geometry & MOs

Info

ID:	42980
PubChem CID:	10317505
Reduced:	FO5C21H27 (1)
Stoich.:	AB5C21D27 (1)
Weight, g/mol:	378.12628
ΔH_f, kcal/mol:	-271.04
Dipole, Da:	4.77
IP(EA), eV:	-9.92(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,3-benzothiazol-6-ylamino)-6-(1-phenylpropylamino)-1H-1,3,5-triazin-4-one

Drug info:

PubChemData

Smile

C[C@]12CCC(=O)C=C1CCC3[C@@]2(C(=O)C[C@]4(C3CC[C@@]4(C(=O)CO)O)C)F

DOS

IR

Vibrations