Geometry & MOs

Info

ID:

421803

PubChem CID:

135116643

Reduced:

SN3O3C20H25 (1)

Stoich.:

AB3C3D20E25 (1)

Weight, g/mol:

681.327266

ΔHf, kcal/mol:

-95.38

Dipole, Da:

3.06

IP(EA), eV:

 -9.08(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,13S)-2-benzoyl-14-[1-(difluoromethyl)pyrazole-3-carbonyl]-6-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one

Drug info:

PubChemData

Smile

C1C[C@@H](OC1)C(=O)N2CCCN(CC2)C(=O)CCC3=NC4=CC=CC=C4S3

DOS

IR

Vibrations