Geometry & MOs

Info

ID:	317517
PubChem CID:	126640358
Reduced:	NSO6C22H27 (1)
Stoich.:	ABC6D22E27 (1)
Weight, g/mol:	438.05004
ΔH_f, kcal/mol:	-180.62
Dipole, Da:	5.83
IP(EA), eV:	-9.38(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(6-bromo-3,4-dihydro-2H-chromen-2-yl)butyl]-4-methylbenzenesulfonic acid

Drug info:

PubChemData

Smile

CCCCCC1=C(C=C(C(=C1C)C)OC2=CC3=C(C=C2)C(=NO3)OCC)S(=O)(=O)O

DOS

IR

Vibrations