Geometry & MOs

Info

ID:	39318
PubChem CID:	8140252
Reduced:	NOC11H15 (2)
Stoich.:	ABC11D15 (2)
Weight, g/mol:	288.068097
ΔH_f, kcal/mol:	-62.86
Dipole, Da:	3.34
IP(EA), eV:	-8.84(0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(C)C)OCC(=O)NCC2=CC=CC=C2CN(C)C

DOS

IR

Vibrations