Geometry & MOs

Info

ID:

418189

PubChem CID:

135103787

Reduced:

S2O6N9C35H47 (1)

Stoich.:

A2B6C9D35E47 (1)

Weight, g/mol:

622.301602

ΔHf, kcal/mol:

-193.64

Dipole, Da:

7.41

IP(EA), eV:

 -8.51(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,13S)-14-[2-(benzotriazol-2-yl)acetyl]-2-benzoyl-6-(2-pyridin-3-ylacetyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N1)C)C(C)C)C(=O)C3=CN=CN3)CC4=CC=CC=C4)CCSC

DOS

IR

Vibrations