Geometry & MOs

Info

ID:	314166
PubChem CID:	126620766
Reduced:	SO2N5H15C18 (1)
Stoich.:	AB2C5D15E18 (1)
Weight, g/mol:	396.125612
ΔH_f, kcal/mol:	38.99
Dipole, Da:	7.32
IP(EA), eV:	-9.1(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[3-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)C2=NC(=NN2)SCC(=O)O)C3=C4C=NNC4=CC=C3

DOS

IR

Vibrations