Geometry & MOs

Info

ID:	320646
PubChem CID:	126662328
Reduced:	ClFNO4H9C14 (1)
Stoich.:	ABCD4E9F14 (1)
Weight, g/mol:	487.04127
ΔH_f, kcal/mol:	-73.89
Dipole, Da:	7.72
IP(EA), eV:	-9.88(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2S)-6-bromo-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)Cl)COC2=CC(=C(C=C2)C=O)[N+](=O)[O-])F

DOS

IR

Vibrations