Geometry & MOs

Info

ID:	195570
PubChem CID:	78702549
Reduced:	SN2O3C19H25 (1)
Stoich.:	AB2C3D19E25 (1)
Weight, g/mol:	342.051968
ΔH_f, kcal/mol:	-50.15
Dipole, Da:	7.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.798119
Charge, e:	0

Chem-info

IUPAC name:

2,7-diamino-4-(2-chloro-4-nitrophenyl)-4H-chromene-3-carbonitrile

Drug info:

PubChemData

Smile

COC1=CC=CC=C1OCCNC(=O)C[NH+]2CCCC2C3=CC=CS3

DOS

IR

Vibrations