Geometry & MOs

Info

ID:	128568
PubChem CID:	51050321
Reduced:	ClNO7C18H18 (1)
Stoich.:	ABC7D18E18 (1)
Weight, g/mol:	410.152783
ΔH_f, kcal/mol:	-272.64
Dipole, Da:	4.81
IP(EA), eV:	-9.71(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridin-3-yl]prop-2-enoic acid;dihydrochloride

Drug info:

PubChemData

Smile

COC(=O)CC[C@]1([C@H]2[C@@H]([C@@H](N1)C3=CC=C(C=C3)Cl)C(=O)OC2=O)C(=O)OC

DOS

IR

Vibrations