Geometry & MOs

Info

ID:	179533
PubChem CID:	76494844
Reduced:	S3O7N9H17C20 (1)
Stoich.:	A3B7C9D17E20 (1)
Weight, g/mol:	386.209324
ΔH_f, kcal/mol:	-63.2
Dipole, Da:	15.38
IP(EA), eV:	-9.49(-1.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[7-(3-hydroxy-4-phenylbutyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid

Drug info:

PubChemData

Smile

CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=CC(=NC5=NN=CN45)C(=O)O)C(=O)O

DOS

IR

Vibrations