Geometry & MOs

Info

ID:

224100

PubChem CID:

85338169

Reduced:

ClSN4O7H27C28 (1)

Stoich.:

ABC4D7E27F28 (1)

Weight, g/mol:

601.322397

ΔHf, kcal/mol:

-144.36

Dipole, Da:

8.49

IP(EA), eV:

 -8.42(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]acetyl]-cyclohexylamino]acetyl]-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCNC(=O)CC2C(=O)N(C(S2)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])C4=CC=CC(=C4)C(=O)N)OC

DOS

IR

Vibrations