Geometry & MOs

Info

ID:	14185
PubChem CID:	406266
Reduced:	S2N7H13C18 (1)
Stoich.:	A2B7C13D18 (1)
Weight, g/mol:	391.067386
ΔH_f, kcal/mol:	160.14
Dipole, Da:	8.78
IP(EA), eV:	-8.81(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-3-[4-(1,3-benzothiazol-2-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidine-6-thiol

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)NC4=C5C(=NC(=NC5=NN4)S)N

DOS

IR

Vibrations