Geometry & MOs

Info

ID:	163392
PubChem CID:	57929473
Reduced:	BNO3C8H16 (1)
Stoich.:	ABC3D8E16 (1)
Weight, g/mol:	337.146013
ΔH_f, kcal/mol:	-212.67
Dipole, Da:	3.06
IP(EA), eV:	-9.41(0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[4-(cyclohexylamino)-2-methylsulfanylpyrimidin-5-yl]-3-oxopropanoate

Drug info:

PubChemData

Smile

B(C)(NC1CCC(CC1)C(=O)O)O

DOS

IR

Vibrations