Geometry & MOs

Info

ID:	89891
PubChem CID:	49965253
Reduced:	ClS2N3O5H12C16 (1)
Stoich.:	AB2C3D5E12F16 (1)
Weight, g/mol:	306.103814
ΔH_f, kcal/mol:	-135.79
Dipole, Da:	6.18
IP(EA), eV:	-9.25(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[butyl(ethyl)amino]-3-nitrothiochromen-2-one

Drug info:

PubChemData

Smile

COC(=O)C1=C(C=C(C=C1)Cl)NC(=O)CSC2=NC3=C(S2)C(=O)C=C(N3)O

DOS

IR

Vibrations