Geometry & MOs

Info

ID:	167127
PubChem CID:	74784393
Reduced:	ClNO6H21C23 (1)
Stoich.:	ABC6D21E23 (1)
Weight, g/mol:	411.195368
ΔH_f, kcal/mol:	-194.55
Dipole, Da:	5.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764170
Charge, e:	1

Chem-info

IUPAC name:

[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-8-yl]methyl-bis(2-hydroxyethyl)azanium

Drug info:

PubChemData

Smile

CC1=C(C(=O)C2=C(O1)C=C(C=C2)OCC(=O)NC(C(C)C)C(=O)[O-])C3=CC=C(C=C3)Cl

DOS

IR

Vibrations