Geometry & MOs

Info

ID:	137956
PubChem CID:	52291136
Reduced:	O2N4C21H31 (1)
Stoich.:	A2B4C21D31 (1)
Weight, g/mol:	327.15311
ΔH_f, kcal/mol:	-34.54
Dipole, Da:	3.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752317
Charge, e:	1

Chem-info

IUPAC name:

benzyl-[2-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]-methylazanium

Drug info:

PubChemData

Smile

C[NH+](C)CCN(CC1CCCCC1)C(=O)CC2=NNC(=O)C3=CC=CC=C32

DOS

IR

Vibrations