Geometry & MOs

Info

ID:	401860
PubChem CID:	135053010
Reduced:	NO2H17C18 (1)
Stoich.:	AB2C17D18 (1)
Weight, g/mol:	242.076536
ΔH_f, kcal/mol:	-18.11
Dipole, Da:	3.29
IP(EA), eV:	-8.89(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C(C#CC2=CC=CC=C2NC(=O)C)O

DOS

IR

Vibrations