Geometry & MOs

Info

ID:	327920
PubChem CID:	126691369
Reduced:	SO4N7C38H45 (1)
Stoich.:	AB4C7D38E45 (1)
Weight, g/mol:	310.120509
ΔH_f, kcal/mol:	-100.37
Dipole, Da:	8.84
IP(EA), eV:	-8.54(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6Z)-6-(2-carboxyprop-2-enylidene)-7-methyl-4,5,8,9-tetrahydrophenalene-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCN(CC1=NC=C(N1)C2=CC3=C(C=C2)C4=C(C=C5C(=C4)C=CC6=C5N=C(N6)CN([C@@H](C)CC)C(=O)CNC=O)OC3)C(=O)C[C@H](CC)S

DOS

IR

Vibrations