Geometry & MOs

Info

ID:	372014
PubChem CID:	131286519
Reduced:	ON3C10H13 (1)
Stoich.:	AB3C10D13 (1)
Weight, g/mol:	242.016829
ΔH_f, kcal/mol:	15.7
Dipole, Da:	3.68
IP(EA), eV:	-10.06(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(7-chloro-3,4-dihydro-2H-thiochromen-3-yl)acetic acid

Drug info:

PubChemData

Smile

CCC1=NC=CC(=C1C(C#N)N)OC

DOS

IR

Vibrations