Geometry & MOs

Info

ID:	43588
PubChem CID:	10321503
Reduced:	BrClO3C21H34 (1)
Stoich.:	ABC3D21E34 (1)
Weight, g/mol:	449.125467
ΔH_f, kcal/mol:	-185.56
Dipole, Da:	4.3
IP(EA), eV:	-9.15(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[[4-[5-(4-chloro-3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzoate

Drug info:

PubChemData

Smile

CC(=CCC/C(=C/CC[C@@]1(CCC[C@H]1O)COC(=O)C(CCCl)Br)/C)C

DOS

IR

Vibrations