Geometry & MOs

Info

ID:	437977
PubChem CID:	135227430
Reduced:	SN2O3F4H16C20 (1)
Stoich.:	AB2C3D4E16F20 (1)
Weight, g/mol:	401.135111
ΔH_f, kcal/mol:	-264.67
Dipole, Da:	4.48
IP(EA), eV:	-9.37(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-2-ol

Drug info:

PubChemData

Smile

CC1CSC(=N1)CN2CC3=C(C=CC(=C3)C4=CC(=C(C=C4)OC(F)(F)F)F)OC2=O

DOS

IR

Vibrations