Geometry & MOs

Info

ID:	187091
PubChem CID:	77529986
Reduced:	ClNO3C12H16 (1)
Stoich.:	ABC3D12E16 (1)
Weight, g/mol:	687.580175
ΔH_f, kcal/mol:	-119.4
Dipole, Da:	1.96
IP(EA), eV:	-8.93(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;octadecan-1-amine

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OCC(=O)CC(CN)O)Cl

DOS

IR

Vibrations