Geometry & MOs

Info

ID:	402012
PubChem CID:	135053865
Reduced:	ON2C21H28 (1)
Stoich.:	AB2C21D28 (1)
Weight, g/mol:	301.167794
ΔH_f, kcal/mol:	-51.42
Dipole, Da:	5.46
IP(EA), eV:	-8.27(0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S,5S,6R)-6-butyl-3-methyl-5-nitro-4-phenylcyclohexene-1-carbaldehyde

Drug info:

PubChemData

Smile

CCCCCC[C@]12CCC(=O)N1CCC3=C2NC4=C(C=CC=C34)C

DOS

IR

Vibrations