Geometry & MOs

Info

ID:

175388

PubChem CID:

75896575

Reduced:

O2S2N4C23H37 (1)

Stoich.:

A2B2C4D23E37 (1)

Weight, g/mol:

464.227969

ΔHf, kcal/mol:

-66.79

Dipole, Da:

11.96

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.865871

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-10-yl)methylsulfanyl]propanamide

Drug info:

PubChemData

Smile

CC[NH+](CC)CCN(CC(C)C)C(=O)CCSCC1=NC(=O)C2C3=C(CCC3)SC2=N1

DOS

IR

Vibrations