Geometry & MOs

Info

ID:

309742

PubChem CID:

126556888

Reduced:

O8N9C37H43 (1)

Stoich.:

A8B9C37D43 (1)

Weight, g/mol:

535.185353

ΔHf, kcal/mol:

-258.36

Dipole, Da:

4.81

IP(EA), eV:

 -9.03(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(7-oxa-2-azaspiro[3.5]nonane-2-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

C[C@H](C1CCC(CC1)OC(=O)[C@@H]2[C@H](C(=O)N2C(=O)NC(C)C3=CN=CC=C3)CC4=CC(=NC=C4)N)NC(=O)N5[C@@H]([C@H](C5=O)CC6=CC(=NC=C6)N)C(=O)O

DOS

IR

Vibrations