Geometry & MOs

Info

ID:

440230

PubChem CID:

135230161

Reduced:

N4S4O15C57H66 (1)

Stoich.:

A4B4C15D57E66 (1)

Weight, g/mol:

444.204907

ΔHf, kcal/mol:

-435.41

Dipole, Da:

3.17

IP(EA), eV:

 -8.16(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-9-(4-oxopentyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one

Drug info:

PubChemData

Smile

CC1CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N(CC3=CC4=C(C=C3)OCO4)CC5=CC(=C(C=C5)OC)OCCOC6=CC=C(C=C6)CN(CC7=CC(=C(C=C7)OC)OC)S(=O)(=O)C8=CC=C(C=C8)S(=O)(=O)N9CCCCC9

DOS

IR

Vibrations