Geometry & MOs

Info

ID:	319628
PubChem CID:	126656865
Reduced:	SN5O6C26H31 (1)
Stoich.:	AB5C6D26E31 (1)
Weight, g/mol:	521.071839
ΔH_f, kcal/mol:	-199.8
Dipole, Da:	13.2
IP(EA), eV:	-9.37(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethoxy-hydroxy-oxophosphanium

Drug info:

PubChemData

Smile

CS(=O)(=O)N1CCC(CC1)C2C[C@H](N(C2)C(=O)C3=CC=C(C=C3)C(=N)N)C(=O)NC4=CC=C(C=C4)C(=O)O

DOS

IR

Vibrations