Geometry & MOs

Info

ID:

62887

PubChem CID:

26737429

Reduced:

SN4O4H19C22 (1)

Stoich.:

AB4C4D19E22 (1)

Weight, g/mol:

471.20142

ΔHf, kcal/mol:

-72.53

Dipole, Da:

9.31

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.838266

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-(1-adamantyl)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CNC4=[N+](C3=O)C=CS4

DOS

IR

Vibrations