Geometry & MOs

Info

ID:

161116

PubChem CID:

57390819

Reduced:

ClN4O6C33H35 (1)

Stoich.:

AB4C6D33E35 (1)

Weight, g/mol:

648.271463

ΔHf, kcal/mol:

-174.28

Dipole, Da:

5.86

IP(EA), eV:

 -9.26(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-chloro-3-[[cyclopropyl-[(2R)-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-2-carbonyl]amino]methyl]phenyl]ethyl N-methylcarbamate

Drug info:

PubChemData

Smile

CNC(=O)OCCC1=CC(=C(C=C1)Cl)CN(C2CC2)C(=O)[C@H]3CNCC(=O)N3C4=CC=C(C=C4)COC(=O)C5=CC=CC=C5

DOS

IR

Vibrations