Geometry & MOs

Info

ID:

311597

PubChem CID:

126595429

Reduced:

P2N10O13C22H29 (1)

Stoich.:

A2B10C13D22E29 (1)

Weight, g/mol:

327.074287

ΔHf, kcal/mol:

-458.23

Dipole, Da:

8.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.942445

Charge, e:

 0

Chem-info

IUPAC name:

2-(3,5,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)acetamide

Drug info:

PubChemData

Smile

CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C5NC(=NC6=O)N)CCO)O)O[P+](=O)O)O

DOS

IR

Vibrations