Geometry & MOs

Info

ID:

322789

PubChem CID:

126671128

Reduced:

O3N7C38H41 (1)

Stoich.:

A3B7C38D41 (1)

Weight, g/mol:

627.333316

ΔHf, kcal/mol:

43.17

Dipole, Da:

5.81

IP(EA), eV:

 -8.37(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[N'-[(5Z,7Z)-10-(2-fluorophenyl)-1-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]deca-5,7-dien-1,3-diyn-5-yl]carbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1C#CC#CC2=CN=C(N2)[C@@H]3CCCN3)C4=CC=CC=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC

DOS

IR

Vibrations