Geometry & MOs

Info

ID:	426066
PubChem CID:	135135922
Reduced:	SF3N4C22H25 (1)
Stoich.:	AB3C4D22E25 (1)
Weight, g/mol:	441.217402
ΔH_f, kcal/mol:	-104.05
Dipole, Da:	5.0
IP(EA), eV:	-8.78(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CNC2CCCN(CC2)C3=C4C=C(SC4=NC=N3)CC(F)(F)F

DOS

IR

Vibrations