Geometry & MOs

Info

ID:	123348
PubChem CID:	50843729
Reduced:	ON5C21H27 (1)
Stoich.:	AB5C21D27 (1)
Weight, g/mol:	386.177647
ΔH_f, kcal/mol:	27.77
Dipole, Da:	7.99
IP(EA), eV:	-9.38(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide

Drug info:

PubChemData

Smile

CCCCCNC(=O)CCC1=NN=C2N1N=C(C=C2)C3=CC(=C(C=C3)C)C

DOS

IR

Vibrations