Geometry & MOs

Info

ID:	84082
PubChem CID:	49864022
Reduced:	PN4O16C20H31 (1)
Stoich.:	AB4C16D20E31 (1)
Weight, g/mol:	335.076928
ΔH_f, kcal/mol:	-743.73
Dipole, Da:	13.02
IP(EA), eV:	-9.37(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-amino-3-methoxy-2-[3-(trifluoromethyl)phenyl]chromen-4-one

Drug info:

PubChemData

Smile

CC(=O)N[C@@H]1[C@@H](C[C@@](O[C@@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O

DOS

IR

Vibrations