Geometry & MOs

Info

ID:	308142
PubChem CID:	125317133
Reduced:	N4O5C27H30 (1)
Stoich.:	A4B5C27D30 (1)
Weight, g/mol:	315.067762
ΔH_f, kcal/mol:	-57.08
Dipole, Da:	5.17
IP(EA), eV:	-8.9(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[(3S)-6-methyl-4-oxo-2,3-dihydrochromen-3-yl]methylideneamino]-2-sulfanylidene-5H-pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@H]1C(=C(N=N1)O)C(C2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)C(C)(C)C)OC)C4=C(N=N[C@H]4C)O

DOS

IR

Vibrations