Geometry & MOs

Info

ID:	399049
PubChem CID:	135037329
Reduced:	NC11H18 (1)
Stoich.:	AB11C18 (1)
Weight, g/mol:	313.96279
ΔH_f, kcal/mol:	32.42
Dipole, Da:	0.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.866266
Charge, e:	0

Chem-info

IUPAC name:

(4S,5S)-5-chloro-4-(2,2-dichloro-1-nitroethenyl)-1-methyl-5-nitrocyclohexene

Drug info:

PubChemData

Smile

CCC1=CC(=C[CH-]1)[C@@H](C)N(C)C

DOS

IR

Vibrations