Geometry & MOs

Info

ID:	127412
PubChem CID:	51001193
Reduced:	OS2N4C15H22 (1)
Stoich.:	AB2C4D15E22 (1)
Weight, g/mol:	404.148455
ΔH_f, kcal/mol:	15.47
Dipole, Da:	3.97
IP(EA), eV:	-8.51(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3E,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid;methanamine

Drug info:

PubChemData

Smile

CCN(CC)CCNC(=O)C1=NNC2C1CSC3=C2C=CS3

DOS

IR

Vibrations