Geometry & MOs

Info

ID:	136736
PubChem CID:	52091410
Reduced:	SN6C15H19 (1)
Stoich.:	AB6C15D19 (1)
Weight, g/mol:	475.179044
ΔH_f, kcal/mol:	115.31
Dipole, Da:	6.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.919655
Charge, e:	0

Chem-info

IUPAC name:

2-[(6-morpholin-4-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Drug info:

PubChemData

Smile

C1CC[NH+](C1)[C@@H](CNC2=NC=NC3=C2NC=N3)C4=CC=CS4

DOS

IR

Vibrations