Geometry & MOs

Info

ID:

427415

PubChem CID:

135158630

Reduced:

N5O10C55H61 (1)

Stoich.:

A5B10C55D61 (1)

Weight, g/mol:

410.208469

ΔHf, kcal/mol:

-306.59

Dipole, Da:

4.64

IP(EA), eV:

 -8.8(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (NZ)-N-[[[(E)-3-chloro-1-hydroxyhex-3-enyl]-methylamino]-[6-[(2R)-pentan-2-yl]oxypyridin-3-yl]methylidene]carbamimidate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C(=O)NCC2CCN(CC2)C(=O)COC3=CC=CC(=C3)C(C4=CC=CC=C4)(C(=O)OCC5CCN(CC5)CC6=CC=CC=C6)O)CNC[C@@H](C7=C8C=CC(=O)NC8=C(C=C7)O)O

DOS

IR

Vibrations