Geometry & MOs

Info

ID:

431829

PubChem CID:

135171943

Reduced:

BrSO2N4C29H37 (1)

Stoich.:

ABC2D4E29F37 (1)

Weight, g/mol:

806.449762

ΔHf, kcal/mol:

-53.18

Dipole, Da:

7.68

IP(EA), eV:

 -8.69(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-[3-amino-4-[[4-[3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoyloxy]-2-methylbutyl]-(oxan-4-yl)amino]phenyl]butanoate

Drug info:

PubChemData

Smile

CC(C)CN(C1CCCCC1)C2=C(C=C(C=C2)C3=CC=CC=C3C(=O)OC(C)(C)C)NC4=NC(=NS4)Br

DOS

IR

Vibrations