Geometry & MOs

Info

ID:

83573

PubChem CID:

49858007

Reduced:

ClFO2N7C23H23 (1)

Stoich.:

ABC2D7E23F23 (1)

Weight, g/mol:

624.169035

ΔHf, kcal/mol:

7.84

Dipole, Da:

7.19

IP(EA), eV:

 -8.39(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)C2=NN(C=C2NC(=O)C3=C4N=CC=CN4N=C3)CCN5CC[C@@H](C5)F

DOS

IR

Vibrations