Geometry & MOs

Info

ID:	426063
PubChem CID:	135135842
Reduced:	SF3N4O5H29C30 (1)
Stoich.:	AB3C4D5E29F30 (1)
Weight, g/mol:	372.159552
ΔH_f, kcal/mol:	-214.44
Dipole, Da:	5.33
IP(EA), eV:	-9.54(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-propan-2-yl-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine

Drug info:

PubChemData

Smile

C[C@H]1CC2=C(C=CC(=C2)C(F)(F)F)S(=O)(=O)N(C1)CC3=CC(=CC=C3)N4C(=C(C=N4)C(=O)OC)[C@@H]5C[C@H]5C6=CC(=NO6)C

DOS

IR

Vibrations