Geometry & MOs

Info

ID:	444789
PubChem CID:	135263546
Reduced:	ClF2O2N4H17C20 (1)
Stoich.:	AB2C2D4E17F20 (1)
Weight, g/mol:	452.191149
ΔH_f, kcal/mol:	-47.86
Dipole, Da:	11.52
IP(EA), eV:	-7.81(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-fluorophenyl)-4-[3-fluoro-5-(1-propylazetidin-3-yl)oxyphenyl]-2,3-dihydro-1,4-benzoxazin-7-ol

Drug info:

PubChemData

Smile

C1CN(CCN1/C=C/C=O)C2=CNC3=C(/C(=C/4\C(=O)C=CC=C4F)/C(=CN23)Cl)F

DOS

IR

Vibrations