Geometry & MOs

Info

ID:

322725

PubChem CID:

126670908

Reduced:

PN3O8C19H20 (1)

Stoich.:

AB3C8D19E20 (1)

Weight, g/mol:

559.178646

ΔHf, kcal/mol:

-306.96

Dipole, Da:

7.85

IP(EA), eV:

 -9.19(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

Drug info:

PubChemData

Smile

CNC(=O)C1=NC2=CC=CC=C2N=C1OCC3=C(C=C(C=C3OC)OP(=O)(O)O)OC

DOS

IR

Vibrations