Geometry & MOs

Info

ID:	227468
PubChem CID:	87561810
Reduced:	O2S2N3H13C14 (1)
Stoich.:	A2B2C3D13E14 (1)
Weight, g/mol:	396.251189
ΔH_f, kcal/mol:	-8.14
Dipole, Da:	4.1
IP(EA), eV:	-8.78(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[(3S,5aR,6R,7R,8aS)-6-formyl-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid

Drug info:

PubChemData

Smile

CS(=O)(=O)CC1=CC(=CN=C1)C2=CC3=C(C=C2)N=C(S3)N

DOS

IR

Vibrations