Geometry & MOs

Info

ID:	84839
PubChem CID:	49870275
Reduced:	N4O15C42H74 (1)
Stoich.:	A4B15C42D74 (1)
Weight, g/mol:	315.086863
ΔH_f, kcal/mol:	-707.37
Dipole, Da:	8.73
IP(EA), eV:	-8.76(0.39)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-(3-hydroxy-5,7-dimethoxychromenylium-2-yl)benzene-1,2-diol

Drug info:

Smile

CC[C@@H]1[C@@]2([C@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)NN)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)OC(=O)C)(C)O)C)C)C)OC(=O)O2)C

DOS

IR

Vibrations