Geometry & MOs

Info

ID:	189850
PubChem CID:	77914236
Reduced:	PN5O9C19H23 (1)
Stoich.:	AB5C9D19E23 (1)
Weight, g/mol:	375.126615
ΔH_f, kcal/mol:	-222.43
Dipole, Da:	21.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.032929
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-aminophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

Drug info:

PubChemData

Smile

C[N+]1=CN(C2=NC(=NC(=O)C21)NCC3=CC=C(C=C3)OC)C4C(C(C(O4)COP(=O)([O-])[O-])O)O

DOS

IR

Vibrations