Geometry & MOs

Info

ID:

297281

PubChem CID:

117614374

Reduced:

N4S4O26C55H81 (1)

Stoich.:

A4B4C26D55E81 (1)

Weight, g/mol:

454.258006

ΔHf, kcal/mol:

-1089.12

Dipole, Da:

13.91

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.232313

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC\1(C2=C(C=CC(=C2)S(=O)(=O)O)N(/C1=C\C=C\C=C\C3=[N+](C(C4=C3C=CC(=C4)S(=O)(=O)O)(C)CCCCS(=O)(=O)O)CCCCS(=O)(=O)O)CCCCCC(=O)NCCOCCO[C@@H]5[C@H]([C@H]([C@@H]([C@@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)OC(=O)N)O)C

DOS

IR

Vibrations