Geometry & MOs

Info

ID:

177069

PubChem CID:

76132274

Reduced:

F3N5O7C33H34 (1)

Stoich.:

A3B5C7D33E34 (1)

Weight, g/mol:

491.224263

ΔHf, kcal/mol:

-161.23

Dipole, Da:

10.04

IP(EA), eV:

 -9.1(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1,3-diethyl-5-[7-[(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-4,4a,5,6-tetrahydronaphthalen-2-yl]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C(C4C(CC(O4)N5CCC(=O)N(C5=O)C#CC(NF)(NF)NF)O)O

DOS

IR

Vibrations