Geometry & MOs

Info

ID:

191867

PubChem CID:

78195719

Reduced:

BClN4O4C35H42 (1)

Stoich.:

ABC4D4E35F42 (1)

Weight, g/mol:

642.314414

ΔHf, kcal/mol:

-180.62

Dipole, Da:

4.13

IP(EA), eV:

 -8.51(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

B1(OC2CC3CC(C3(C)C)C2(O1)C)C(CC=C)NC(=O)C4CC(C5=C(N=C(C(=O)N45)N)Cl)CCCC6=CC=CC7=CC=CC=C76

DOS

IR

Vibrations