Geometry & MOs

Info

ID:

426169

PubChem CID:

135141837

Reduced:

O2N9C30H37 (1)

Stoich.:

A2B9C30D37 (1)

Weight, g/mol:

428.091867

ΔHf, kcal/mol:

20.21

Dipole, Da:

8.32

IP(EA), eV:

 -8.21(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CCC1=C2N=C(N=C(N2N=C1)NC3=CC(=CC=C3)NC(=O)C4=CC=C(C=C4)NC(=O)C)NC5CCC(CC5)N(C)C

DOS

IR

Vibrations