Geometry & MOs

Info

ID:	134598
PubChem CID:	51721476
Reduced:	S2N4O5H11C14 (1)
Stoich.:	A2B4C5D11E14 (1)
Weight, g/mol:	458.216535
ΔH_f, kcal/mol:	-82.38
Dipole, Da:	3.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.773468
Charge, e:	0

Chem-info

IUPAC name:

3-[(S)-carboxy-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC(=NO1)NC(=O)CSC2=C(C3=C(S2)C(=O)C=C(N3)[O-])C(=O)N

DOS

IR

Vibrations