Geometry & MOs

Info

ID:	190121
PubChem CID:	77957342
Reduced:	ClSN3O6H20C24 (1)
Stoich.:	ABC3D6E20F24 (1)
Weight, g/mol:	274.156895
ΔH_f, kcal/mol:	-66.63
Dipole, Da:	6.62
IP(EA), eV:	-9.13(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 4-(3-hydroxyprop-1-enyl)cyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

CC1=CN2C(=C(N=C2S1)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])C=CC(=O)C4=CC(=C(C(=C4)OC)CO)CO

DOS

IR

Vibrations