Geometry & MOs

Info

ID:

229310

PubChem CID:

87567391

Reduced:

N5O8C40H45 (1)

Stoich.:

A5B8C40D45 (1)

Weight, g/mol:

498.195486

ΔHf, kcal/mol:

-174.77

Dipole, Da:

4.34

IP(EA), eV:

 -8.69(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (E)-3-[4-[[[4-[(Z)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

C1C[C@H](N(C1)C(=O)O)C(=O)[N+]2(CC3=CC=C2C=C3)N(C4=CC=CC(=C4[C@@H]5CCOC5)[C@@H]6CCOC6)[N+]7(CC8=CC=C7C=C8)C(=O)[C@@H]9CCCN9C(=O)O

DOS

IR

Vibrations