Geometry & MOs

Info

ID:	57795
PubChem CID:	24277403
Reduced:	O2N3C10H13 (1)
Stoich.:	A2B3C10D13 (1)
Weight, g/mol:	298.142976
ΔH_f, kcal/mol:	-57.9
Dipole, Da:	6.76
IP(EA), eV:	-9.18(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-6-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1=NC(=CC(=N1)N2CCCC2)C(=O)O

DOS

IR

Vibrations