Geometry & MOs

Info

ID:	42462
PubChem CID:	8149581
Reduced:	N4O4C21H26 (1)
Stoich.:	A4B4C21D26 (1)
Weight, g/mol:	428.267508
ΔH_f, kcal/mol:	-54.73
Dipole, Da:	9.28
IP(EA), eV:	-8.32(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations