Geometry & MOs

Info

ID:	314643
PubChem CID:	126622542
Reduced:	SN2O7H17C19 (1)
Stoich.:	AB2C7D17E19 (1)
Weight, g/mol:	380.198759
ΔH_f, kcal/mol:	-124.77
Dipole, Da:	5.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754520
Charge, e:	0

Chem-info

IUPAC name:

3-[2-ethyl-4-(6-hydroxyhexyl)phenyl]-7-methoxychromen-2-one

Drug info:

PubChemData

Smile

C1C=CC(N(C1C(=O)[O-])S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])OCC3=CC=CC=C3

DOS

IR

Vibrations