Geometry & MOs

Info

ID:

425534

PubChem CID:

135126643

Reduced:

BrN3O3H26C29 (1)

Stoich.:

AB3C3D26E29 (1)

Weight, g/mol:

596.347489

ΔHf, kcal/mol:

9.01

Dipole, Da:

3.73

IP(EA), eV:

 -8.49(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-N-(oxolan-3-yl)propanamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3OC)C4=CC=NN4C5=CC=C(C=C5)Br)C6(C2=O)CCC6

DOS

IR

Vibrations