Geometry & MOs

Info

ID:

188022

PubChem CID:

77654587

Reduced:

SF3N7O7C30H32 (1)

Stoich.:

AB3C7D7E30F32 (1)

Weight, g/mol:

577.210738

ΔHf, kcal/mol:

-281.82

Dipole, Da:

14.71

IP(EA), eV:

 -9.39(-1.53)

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]-4,5-dihydropurine-2,6-dione

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.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations