Geometry & MOs

Info

ID:

230687

PubChem CID:

87571659

Reduced:

BrFN2O7C48H50 (1)

Stoich.:

ABC2D7E48F50 (1)

Weight, g/mol:

373.089641

ΔHf, kcal/mol:

-192.9

Dipole, Da:

6.02

IP(EA), eV:

 -8.86(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R)-2-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C(C)C)O[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)O)CC7=CC(=C(C=C7)Br)F

DOS

IR

Vibrations