Geometry & MOs

Info

ID:

444934

PubChem CID:

135264015

Reduced:

BrNOC20H22 (1)

Stoich.:

ABCD20E22 (1)

Weight, g/mol:

855.573466

ΔHf, kcal/mol:

-28.48

Dipole, Da:

5.27

IP(EA), eV:

 -8.91(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(2-amino-3-pentylquinolin-5-yl)pentyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methyl]carbamic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1C)C(=O)N2CCC3=C(C2)C=C(C=C3)Br)C)C

DOS

IR

Vibrations