Geometry & MOs

Info

ID:	192302
PubChem CID:	78254411
Reduced:	ClOS2N6C22H27 (1)
Stoich.:	ABC2D6E22F27 (1)
Weight, g/mol:	500.04707
ΔH_f, kcal/mol:	52.72
Dipole, Da:	6.81
IP(EA), eV:	-8.74(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(4-methoxycarbonylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate

Drug info:

PubChemData

Smile

CN1CCC2=C(C1)SC3=C2C(=O)N(C4N3C(=NN4)SCCCN(C)C)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations