Geometry & MOs

Info

ID:

433128

PubChem CID:

135173265

Reduced:

NSF2O3H19C22 (1)

Stoich.:

ABC2D3E19F22 (1)

Weight, g/mol:

647.322003

ΔHf, kcal/mol:

-115.68

Dipole, Da:

2.42

IP(EA), eV:

 -8.64(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-[17-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CSC1=CC=C(C=C1)COC2=COC(=CC2=O)CN3CC4=CC(=C(C=C4C3)F)F

DOS

IR

Vibrations