Geometry & MOs

Info

ID:	149929
PubChem CID:	53789611
Reduced:	SN2O2C8H11 (1)
Stoich.:	AB2C2D8E11 (1)
Weight, g/mol:	309.090212
ΔH_f, kcal/mol:	-55.05
Dipole, Da:	3.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.056683
Charge, e:	0

Chem-info

IUPAC name:

7-amino-12-hydroxybenzo[a]anthracene-5,6-dicarbonitrile

Drug info:

PubChemData

Smile

C1=CC=[N+](C=C1)SC[C@@H](C(=O)O)N

DOS

IR

Vibrations