Geometry & MOs

Info

ID:

222826

PubChem CID:

85332653

Reduced:

ClFO2N5C30H31 (1)

Stoich.:

ABC2D5E30F31 (1)

Weight, g/mol:

548.280615

ΔHf, kcal/mol:

-56.1

Dipole, Da:

5.56

IP(EA), eV:

 -8.97(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[4-oxo-6-[1-(6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propylcarbamoyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]carbamate

Drug info:

PubChemData

Smile

CC(=O)NC1CCN(C1)CCCCN(C2=CC=C(C=C2)C3=CC=CC(=C3)C#N)C(=O)NC4=CC(=C(C=C4)F)Cl

DOS

IR

Vibrations