Geometry & MOs

Info

ID:	398342
PubChem CID:	135032868
Reduced:	SN2F3O5C33H33 (1)
Stoich.:	AB2C3D5E33F33 (1)
Weight, g/mol:	348.99497
ΔH_f, kcal/mol:	-298.87
Dipole, Da:	4.55
IP(EA), eV:	-8.6(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3R,4R)-3-bromo-3-nitro-2-phenyl-2,4-dihydrochromen-4-ol

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3C4=C2C5=C(C(=C4C(F)(F)F)C)OC6(CCN(CC6)C(=O)OC(C)(C)C)C=C5

DOS

IR

Vibrations