Geometry & MOs

Info

ID:	392927
PubChem CID:	135018556
Reduced:	ClN3H14C15 (1)
Stoich.:	AB3C14D15 (1)
Weight, g/mol:	300.120903
ΔH_f, kcal/mol:	63.52
Dipole, Da:	4.32
IP(EA), eV:	-8.41(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl (3R,4R)-3-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexane-1,1-dicarboxylate

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)NC2=CN=C3N2C=CC(=C3)Cl

DOS

IR

Vibrations