Geometry & MOs

Info

ID:	89496
PubChem CID:	49962097
Reduced:	ClNC12H21 (1)
Stoich.:	ABC12D21 (1)
Weight, g/mol:	351.121906
ΔH_f, kcal/mol:	36.19
Dipole, Da:	2.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	0

Chem-info

IUPAC name:

[4-(2,7-diamino-3-cyano-4H-chromen-4-yl)-2-methoxyphenyl] acetate

Drug info:

PubChemData

Smile

C=CCC1(CCCCCN1)CC=C.[Cl-]

DOS

IR

Vibrations