Geometry & MOs

Info

ID:	176834
PubChem CID:	76104380
Reduced:	S2N6O7C19H25 (1)
Stoich.:	A2B6C7D19E25 (1)
Weight, g/mol:	312.087685
ΔH_f, kcal/mol:	-163.54
Dipole, Da:	10.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755595
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[3-chloro-6-(cyclobutylamino)-2-oxo-3H-pyridin-5-yl]-3-oxopropanoate

Drug info:

PubChemData

Smile

C[N+]1(CC(C(C1)O)O)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O

DOS

IR

Vibrations