Geometry & MOs

Info

ID:

398691

PubChem CID:

135034842

Reduced:

N3O34C88H121 (1)

Stoich.:

A3B34C88D121 (1)

Weight, g/mol:

299.99972

ΔHf, kcal/mol:

-1495.21

Dipole, Da:

4.11

IP(EA), eV:

 -8.96(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3R,5E)-5-(1-bromoethylidene)-3-but-2-ynyl-2-oxooxolane-3-carboxylate

Drug info:

PubChemData

Smile

CC1(OC[C@@H](O1)C2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)OCC4=CC(=CC(=C4)NC(=O)[C@@H]5[C@@H]([C@@H]6[C@H](O5)OC(O6)(C)C)OCC7=CC(=CC(=C7)N)CO[C@@H]8[C@@H]9[C@H](O[C@@H]8C(=O)NC1=CC(=CC(=C1)CO[C@@H]1[C@@H]2[C@H](OC1[C@H]1COC(O1)(C)C)OC(O2)(C)C)CO[C@@H]1[C@@H]2[C@H](OC1[C@H]1COC(O1)(C)C)OC(O2)(C)C)OC(O9)(C)C)CO[C@@H]1[C@@H]2[C@H](OC1[C@H]1COC(O1)(C)C)OC(O2)(C)C)C

DOS

IR

Vibrations