Geometry & MOs

Info

ID:	393095
PubChem CID:	135019328
Reduced:	Cl2N2O3C15H17 (1)
Stoich.:	A2B2C3D15E17 (1)
Weight, g/mol:	309.100595
ΔH_f, kcal/mol:	-46.51
Dipole, Da:	4.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.862310
Charge, e:	1

Chem-info

IUPAC name:

methyl (2S)-2-(2-chloropropanoylamino)-3-(4H-indol-1-ium-3-yl)propanoate

Drug info:

PubChemData

Smile

CC(C(N[C@@H](CC1=C2CC=CC=C2N=C1)C(=O)OC)[O])(Cl)Cl

DOS

IR

Vibrations