Geometry & MOs

Info

ID:

427410

PubChem CID:

135158531

Reduced:

N5O9C53H57 (1)

Stoich.:

A5B9C53D57 (1)

Weight, g/mol:

991.473143

ΔHf, kcal/mol:

-256.84

Dipole, Da:

6.43

IP(EA), eV:

 -8.8(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]phenyl]-2-phenylacetate

Drug info:

PubChemData

Smile

C1CN(CCC1COC(=O)C(C2=CC=CC=C2)(C3=CC(=CC=C3)OCC(=O)NC4CC(C4)NC(=O)CC5=CC=C(C=C5)CNC[C@@H](C6=C7C=CC(=O)NC7=C(C=C6)O)O)O)CC8=CC=CC=C8

DOS

IR

Vibrations