Geometry & MOs

Info

ID:	172057
PubChem CID:	75460606
Reduced:	NOC9H12 (2)
Stoich.:	ABC9D12 (2)
Weight, g/mol:	412.168145
ΔH_f, kcal/mol:	-28.15
Dipole, Da:	3.09
IP(EA), eV:	-8.32(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1,7,7-trimethyl-N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]bicyclo[2.2.1]heptan-2-imine

Drug info:

PubChemData

Smile

CC1(C2CCC1(/C(=N\N=C\C3=CC(=C(C=C3)OC)O)/C2)C)C

DOS

IR

Vibrations