Geometry & MOs

Info

ID:	433106
PubChem CID:	135173243
Reduced:	NO4C10H13 (1)
Stoich.:	AB4C10D13 (1)
Weight, g/mol:	447.161663
ΔH_f, kcal/mol:	-151.96
Dipole, Da:	6.28
IP(EA), eV:	-9.44(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]phenyl]sulfanyl-methylamino]propanenitrile

Drug info:

PubChemData

Smile

COC(=O)N[C@H](C1=CCCC=C1)C(=O)O

DOS

IR

Vibrations