Geometry & MOs

Info

ID:

178376

PubChem CID:

76317657

Reduced:

O4N7H19C25 (1)

Stoich.:

A4B7C19D25 (1)

Weight, g/mol:

661.25702

ΔHf, kcal/mol:

66.02

Dipole, Da:

4.94

IP(EA), eV:

 -9.24(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate

Drug info:

PubChemData

Smile

CN1C[C@@H]([C@@]([C@]12C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O)(C#N)C(=O)C4=CNC5=CC=CC=C54)C6=NC=CN6

DOS

IR

Vibrations