Geometry & MOs

Info

ID:	300434
PubChem CID:	121281216
Reduced:	BrClN2O3H12C13 (1)
Stoich.:	ABC2D3E12F13 (1)
Weight, g/mol:	419.151492
ΔH_f, kcal/mol:	-80.82
Dipole, Da:	1.66
IP(EA), eV:	-9.11(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

carbonic acid;N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]cyclohexene-1-carboxamide

Drug info:

PubChemData

Smile

COC(=O)C1=CN=C(N1CCOC2=CC=C(C=C2)Cl)Br

DOS

IR

Vibrations