Geometry & MOs

Info

ID:	31055
PubChem CID:	854325
Reduced:	ClSN2H13C16 (1)
Stoich.:	ABC2D13E16 (1)
Weight, g/mol:	339.110673
ΔH_f, kcal/mol:	61.57
Dipole, Da:	10.08
IP(EA), eV:	-8.61(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(2-hydroxy-7-oxo-4-phenylchromen-8-yl)methylamino]propanoic acid

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C(=C(C(=S)N2)C#N)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations