Geometry & MOs

Info

ID:	132915
PubChem CID:	51445415
Reduced:	ClFSN2O4H17C23 (1)
Stoich.:	ABCD2E4F17G23 (1)
Weight, g/mol:	430.126382
ΔH_f, kcal/mol:	-80.8
Dipole, Da:	6.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768404
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)N2[C@H](C(=C(C3=CC(=C(C=C3)OC)Cl)[O-])C(=O)C2=O)C4=CC=CC=C4F)C

DOS

IR

Vibrations