Geometry & MOs

Info

ID:

296804

PubChem CID:

117593910

Reduced:

SN2O9C32H38 (1)

Stoich.:

AB2C9D32E38 (1)

Weight, g/mol:

639.246832

ΔHf, kcal/mol:

-325.52

Dipole, Da:

12.91

IP(EA), eV:

 -8.05(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol

Drug info:

PubChemData

Smile

CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C.COC1=CC=CC=C1C=CC(=O)O.C(C(C(=O)O)O)(C(=O)O)O

DOS

IR

Vibrations