Geometry & MOs

Info

ID:

188023

PubChem CID:

77654588

Reduced:

SO5N7C28H31 (1)

Stoich.:

AB5C7D28E31 (1)

Weight, g/mol:

691.203602

ΔHf, kcal/mol:

-16.99

Dipole, Da:

8.45

IP(EA), eV:

 -9.42(-1.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[8-[1-(aminomethyl)cyclohexyl]sulfanyl-7-benzyl-3-methyl-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2,6-dioxo-5,8-dihydro-4H-purin-9-yl] 2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CN1C2C(C(=O)N(C1=O)CC3=NC4=C(O3)C=CC(=C4)[N+](=O)[O-])N(C(=N2)SC5(CCCCC5)CN)CC6=CC=CC=C6

DOS

IR

Vibrations