Geometry & MOs

Info

ID:

80010

PubChem CID:

49832178

Reduced:

N2O5C8H16 (3)

Stoich.:

A2B5C8D16 (3)

Weight, g/mol:

505.237685

ΔHf, kcal/mol:

-652.83

Dipole, Da:

7.21

IP(EA), eV:

 -9.44(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1-methylpiperidin-4-yl) N-[4-[3-[2-fluoro-4-(hydroxymethyl)anilino]-3-oxopropyl]-2-phenylphenyl]carbamate

Drug info:

PubChemData

Smile

C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)N(CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CNCC(CO)O)O)O)O)N

DOS

IR

Vibrations