Geometry & MOs

Info

ID:

430345

PubChem CID:

135170409

Reduced:

N13O25C60H75 (1)

Stoich.:

A13B25C60D75 (1)

Weight, g/mol:

376.03102

ΔHf, kcal/mol:

-998.18

Dipole, Da:

11.65

IP(EA), eV:

 -9.02(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,6S)-4-(4-bromo-2-methoxyphenyl)-8-ethenyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CCC(CCC(=O)NC2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)(CCC(=O)NC3=CC=C(C=C3)C[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CCCCN=[N+]=[N-]

DOS

IR

Vibrations