Geometry & MOs

Info

ID:	31536
PubChem CID:	855841
Reduced:	SN5C18H23 (1)
Stoich.:	AB5C18D23 (1)
Weight, g/mol:	302.083747
ΔH_f, kcal/mol:	96.09
Dipole, Da:	5.97
IP(EA), eV:	-8.57(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(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)SCCN4CCCCC4)N=C2C(=C1)C

DOS

IR

Vibrations