Geometry & MOs

Info

ID:	138805
PubChem CID:	52427346
Reduced:	SN2O6C22H26 (1)
Stoich.:	AB2C6D22E26 (1)
Weight, g/mol:	434.157918
ΔH_f, kcal/mol:	-228.65
Dipole, Da:	7.63
IP(EA), eV:	-8.82(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

cyclopentyl-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]azanium

Drug info:

PubChemData

Smile

CC1=CC(=C2C=CC=C(C2=N1)OC)SC[C@@H](C(=O)O)NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O

DOS

IR

Vibrations