Geometry & MOs

Info

ID:

378410

PubChem CID:

134224490

Reduced:

N3F4O4H13C20 (1)

Stoich.:

A3B4C4D13E20 (1)

Weight, g/mol:

941.512323

ΔHf, kcal/mol:

-271.39

Dipole, Da:

4.55

IP(EA), eV:

 -9.41(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(2S)-1-[[(3S,9S,12S,15R,18S,20R)-9-[3-(diaminomethylideneamino)propyl]-20-hydroxy-12-(1H-indol-3-ylmethyl)-15-[(4-methylcyclohexyl)methyl]-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetic acid

Drug info:

PubChemData

Smile

COC(=O)C1=C(C=CC(=C1)C(=O)NC2=NC=C(C=C2)C3=C(C=CN=C3)F)OC(F)(F)F

DOS

IR

Vibrations