Geometry & MOs

Info

ID:	135840
PubChem CID:	51945346
Reduced:	O2N4C24H31 (1)
Stoich.:	A2B4C24D31 (1)
Weight, g/mol:	403.270916
ΔH_f, kcal/mol:	-3.97
Dipole, Da:	2.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752268
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-1-cyclohexyl-2-[[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]carbamoylamino]ethyl]-dimethylazanium

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C2=CC(=C(C=C2)NC(=O)N[C@@H](C)C3=CC4=CC=CC=C4O3)C

DOS

IR

Vibrations