Geometry & MOs

Info

ID:

448892

PubChem CID:

135294351

Reduced:

N3O3C22H33 (1)

Stoich.:

A3B3C22D33 (1)

Weight, g/mol:

533.29551

ΔHf, kcal/mol:

-109.9

Dipole, Da:

2.67

IP(EA), eV:

 -9.86(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-[3-(chloromethyl)-2,3-dihydrothiophen-5-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide

Drug info:

PubChemData

Smile

CC12CC[C@H](C[C@@H]1CCC3C2C(=O)CC4(C3CCCC4C(=O)CN=[N+]=[N-])C)O

DOS

IR

Vibrations