Geometry & MOs

Info

ID:	336883
PubChem CID:	127255890
Reduced:	S2N4O4C21H26 (1)
Stoich.:	A2B4C4D21E26 (1)
Weight, g/mol:	574.051256
ΔH_f, kcal/mol:	-119.34
Dipole, Da:	4.99
IP(EA), eV:	-8.95(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl dihydrogen phosphate;hydrochloride

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1C[C@H]([C@@](C1)(C2=CC=NS2)NC(=S)NC(=O)C3=CC=CC=C3)CO

DOS

IR

Vibrations