Geometry & MOs

Info

ID:

428597

PubChem CID:

135167726

Reduced:

BrNO5C23H26 (1)

Stoich.:

ABC5D23E26 (1)

Weight, g/mol:

671.40467

ΔHf, kcal/mol:

-168.83

Dipole, Da:

5.54

IP(EA), eV:

 -9.02(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)C(C(=O)OC)N1CC2=C(C1=O)C=C(C=C2)OCCCOC3=CC=C(C=C3)Br

DOS

IR

Vibrations