Geometry & MOs

Info

ID:

441394

PubChem CID:

135234474

Reduced:

S9N13O43C84H127 (1)

Stoich.:

A9B13C43D84E127 (1)

Weight, g/mol:

642.268964

ΔHf, kcal/mol:

-1645.55

Dipole, Da:

11.65

IP(EA), eV:

 -7.74(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-cyclopropyl-3-[[2-formyl-3-[5-[(2-formyl-3-hydroxyphenoxy)methyl]-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]oxyphenoxy]methyl]-N-methylpyridine-2-carboxamide

Drug info:

PubChemData

Smile

CCCNC(=O)C1=CC(=C(C(=C1)OCCCCC2=CN(N=N2)CCCNC(=O)C3=CC(=C(C(=C3)OCCCS(=O)(=O)O)OCCS(=O)(=O)O)OCCCS(=O)(=O)O)OCCCCC4=CN(NCN4)CCCNC(=O)C5=CC(=C(C(=C5)OCCCS(=O)(=O)O)OCCCS(=O)(=O)O)OCCCS(=O)(=O)O)OCCCCC6=CN(N=N6)CCCNC(=O)C7=CC(=C(C(=C7)OCCCS(=O)(=O)O)OCCS(=O)(=O)O)OCCCS(=O)(=O)O

DOS

IR

Vibrations