Geometry & MOs

Info

ID:	357641
PubChem CID:	127294314
Reduced:	F3N8C16H19 (1)
Stoich.:	A3B8C16D19 (1)
Weight, g/mol:	356.178316
ΔH_f, kcal/mol:	-9.16
Dipole, Da:	11.24
IP(EA), eV:	-9.18(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-ethyl-4-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine

Drug info:

PubChemData

Smile

CN1C=C(C=N1)CN2CCCN(CC2)C3=NN4C(=NN=C4C(F)(F)F)C=C3

DOS

IR

Vibrations