Geometry & MOs

Info

ID:	31538
PubChem CID:	855844
Reduced:	SO2N4C14H14 (1)
Stoich.:	AB2C4D14E14 (1)
Weight, g/mol:	302.083747
ΔH_f, kcal/mol:	12.15
Dipole, Da:	3.79
IP(EA), eV:	-8.75(-1.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[(6,8-dimethyl-1H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid

Drug info:

PubChemData

Smile

CC1=CC2=C3C(=NC(=NN3)S[C@@H](C)C(=O)O)N=C2C(=C1)C

DOS

IR

Vibrations