Geometry & MOs

Info

ID:

160640

PubChem CID:

57389293

Reduced:

S2N9O9C34H53 (1)

Stoich.:

A2B9C9D34E53 (1)

Weight, g/mol:

488.179459

ΔHf, kcal/mol:

-413.75

Dipole, Da:

5.2

IP(EA), eV:

 -9.33(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,6S)-3-[4-(3-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)N

DOS

IR

Vibrations