Geometry & MOs

Info

ID:	386486
PubChem CID:	134981902
Reduced:	SCl3N3O6C37H54 (1)
Stoich.:	AB3C3D6E37F54 (1)
Weight, g/mol:	253.18305
ΔH_f, kcal/mol:	-270.73
Dipole, Da:	3.23
IP(EA), eV:	-8.73(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

10-methyl-9-(4-methylphenyl)-9-azabicyclo[6.2.1]undeca-1(10),8(11)-diene

Drug info:

PubChemData

Smile

CCC(/C=C(\C)/C=C/C(=C/CN(C)C)/C)OC(=O)/C=C\C=C(/C)\C[C@H](C)OC(=O)C[C@@H](C[C@H](C)C1=CSC=N1)NC(=O)OC(C)(C)C(Cl)(Cl)Cl

DOS

IR

Vibrations