Geometry & MOs

Info

ID:	89449
PubChem CID:	49961814
Reduced:	SN2O5H14C19 (1)
Stoich.:	AB2C5D14E19 (1)
Weight, g/mol:	345.136493
ΔH_f, kcal/mol:	-56.67
Dipole, Da:	8.46
IP(EA), eV:	-9.29(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-amino-1-(4-methylphenyl)-1H-benzo[f]chromene-2-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=C(OC2=C(C1C3=CC=C(S3)[N+](=O)[O-])C4=CC=CC=C4C=C2)N

DOS

IR

Vibrations