Geometry & MOs

Info

ID:

311601

PubChem CID:

126595459

Reduced:

P2N9O13C21H26 (1)

Stoich.:

A2B9C13D21E26 (1)

Weight, g/mol:

537.234908

ΔHf, kcal/mol:

-490.21

Dipole, Da:

16.82

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.935773

Charge, e:

 0

Chem-info

IUPAC name:

3-cyclopropylsulfanyl-3-[3-[2-[4-(2,2-dimethylcyclopentyl)-3-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-5-yl]ethyl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CCO)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O[P+](=O)O

DOS

IR

Vibrations