Geometry & MOs

Info

ID:

168928

PubChem CID:

75041570

Reduced:

P4N13O20C40H81 (1)

Stoich.:

A4B13C20D40E81 (1)

Weight, g/mol:

690.145217

ΔHf, kcal/mol:

-1072.02

Dipole, Da:

22.05

IP(EA), eV:

 -8.62(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[[3-[4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]triazol-1-yl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CN1C=[N+](C2=C1C(=NC(=N2)N)[O-])C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6C5NC(NC6=O)N)O)O)O)O)O

DOS

IR

Vibrations