Geometry & MOs

Info

ID:	42465
PubChem CID:	8149584
Reduced:	O3N4C20H24 (1)
Stoich.:	A3B4C20D24 (1)
Weight, g/mol:	428.267508
ΔH_f, kcal/mol:	-17.97
Dipole, Da:	4.32
IP(EA), eV:	-7.97(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC=CC=C1[N+](=O)[O-])NC2=CC=C(C=C2)N3CCCCC3

DOS

IR

Vibrations