Geometry & MOs

Info

ID:	233649
PubChem CID:	91147642
Reduced:	S2N5O9C13H13 (1)
Stoich.:	A2B5C9D13E13 (1)
Weight, g/mol:	392.083078
ΔH_f, kcal/mol:	-170.49
Dipole, Da:	3.3
IP(EA), eV:	-9.3(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]benzoic acid

Drug info:

PubChemData

Smile

C1C(=CC2=C3C1=C(N(C(=O)C3=CC(=C2N)SOOO)NC(=O)NN)O)S(=O)(=O)O

DOS

IR

Vibrations