Geometry & MOs

Info

ID:

214817

PubChem CID:

85083693

Reduced:

OS2N3H22C25 (1)

Stoich.:

AB2C3D22E25 (1)

Weight, g/mol:

615.24791

ΔHf, kcal/mol:

81.4

Dipole, Da:

3.31

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.385839

Charge, e:

 0

Chem-info

IUPAC name:

1-(2-acetamido-3-phenylpropanoyl)-N-[4-bromo-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CN1C2=C(C=CC3=CC=CC=C32)SC1=C4C(=O)N(C(=CC5=CC=CC=[N+]5C)S4)CC=C

DOS

IR

Vibrations