Geometry & MOs

Info

ID:	320675
PubChem CID:	126662439
Reduced:	ClNSF2O5C29H30 (1)
Stoich.:	ABCD2E5F29G30 (1)
Weight, g/mol:	511.164029
ΔH_f, kcal/mol:	-246.72
Dipole, Da:	5.0
IP(EA), eV:	-8.65(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2S)-6-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

Drug info:

PubChemData

Smile

C/C(=C\C1=CC2=C(C=C1)OC(CN2S(=O)(=O)C3=CC(=C(C=C3)F)OC)CCC(C)(C)O)/C4=C(C=CC=C4Cl)F

DOS

IR

Vibrations