Geometry & MOs

Info

ID:

224070

PubChem CID:

85337797

Reduced:

FS2N3O3C28H36 (1)

Stoich.:

AB2C3D3E28F36 (1)

Weight, g/mol:

548.236163

ΔHf, kcal/mol:

-122.01

Dipole, Da:

4.14

IP(EA), eV:

 -8.67(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(benzylamino)-1-chloro-4-oxo-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-6-en-4-yl)but-3-enyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

Drug info:

PubChemData

Smile

CCCC(=S)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)C3CCS(=NCCCC4=CC=CC=C4)(=O)CC3)F

DOS

IR

Vibrations