Geometry & MOs

Info

ID:	426067
PubChem CID:	135135959
Reduced:	SF3N5C21H30 (1)
Stoich.:	AB3C5D21E30 (1)
Weight, g/mol:	514.212651
ΔH_f, kcal/mol:	-117.56
Dipole, Da:	3.93
IP(EA), eV:	-8.55(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-N-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine

Drug info:

PubChemData

Smile

CC(C)[C@H](C1CNC1)N[C@@H]2CCCN(CC2)C3=C4C=C(SC4=NC=N3)CC(F)(F)F

DOS

IR

Vibrations