Geometry & MOs

Info

ID:	135513
PubChem CID:	51883235
Reduced:	SN2O3F4C19H20 (1)
Stoich.:	AB2C3D4E19F20 (1)
Weight, g/mol:	398.104876
ΔH_f, kcal/mol:	-270.5
Dipole, Da:	3.16
IP(EA), eV:	-9.43(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

C1COCCN1[C@@H](CNS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)F

DOS

IR

Vibrations