Geometry & MOs

Info

ID:

189371

PubChem CID:

77845953

Reduced:

S2N13O15C35H55 (1)

Stoich.:

A2B13C15D35E55 (1)

Weight, g/mol:

457.238372

ΔHf, kcal/mol:

-585.01

Dipole, Da:

6.75

IP(EA), eV:

 -9.17(-2.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[2-(4-tert-butylcyclohexyl)oxy-4-chloronaphthalen-1-yl]methyl]piperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

C[C@H]([C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)N)C(=O)O)CCC(=O)N)CC2=CN=CN2)CCC(=O)N)[C@@H](C)O)CO)O

DOS

IR

Vibrations