Geometry & MOs

Info

ID:	366494
PubChem CID:	127319991
Reduced:	FON6C21H23 (1)
Stoich.:	ABC6D21E23 (1)
Weight, g/mol:	396.173231
ΔH_f, kcal/mol:	20.92
Dipole, Da:	2.56
IP(EA), eV:	-8.88(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

Drug info:

PubChemData

Smile

CC1=NC2=C(C=NN2C)C(=N1)N3CCN(CC3)C(=O)C4(CC4)C5=CC=C(C=C5)F

DOS

IR

Vibrations