Geometry & MOs

Info

ID:	430137
PubChem CID:	135170198
Reduced:	N3C22H31 (1)
Stoich.:	A3B22C31 (1)
Weight, g/mol:	415.111439
ΔH_f, kcal/mol:	-5.13
Dipole, Da:	2.71
IP(EA), eV:	-8.03(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3aR,6aS)-4-[(E)-but-1-en-3-ynyl]-5-(2-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-triazol-4-yl)methanone

Drug info:

PubChemData

Smile

CCC1=CC2=C3C(=C(N=C2C=C1CN4CCCC4)C)CCC(N3)(C)C

DOS

IR

Vibrations