Geometry & MOs

Info

ID:

178483

PubChem CID:

76336140

Reduced:

O2N4H18C21 (2)

Stoich.:

A2B4C18D21 (2)

Weight, g/mol:

782.217509

ΔHf, kcal/mol:

34.47

Dipole, Da:

2.25

IP(EA), eV:

 -8.22(-1.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-(4-chloroisoquinoline-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(4-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C1C[C@H](N(C1)C(=O)C2=NN=CC3=CC=CC=C32)C(=O)NC4=CC=C(C=C4)/C=C/C5=CC=C(C=C5)NC(=O)[C@@H]6CCCN6C(=O)C7=NN=CC8=CC=CC=C87

DOS

IR

Vibrations