Geometry & MOs

Info

ID:	89848
PubChem CID:	49965031
Reduced:	ClN2O3H19C20 (1)
Stoich.:	AB2C3D19E20 (1)
Weight, g/mol:	495.100125
ΔH_f, kcal/mol:	-94.77
Dipole, Da:	6.97
IP(EA), eV:	-9.16(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-(12-amino-4-anilino-5,11-dicyano-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraen-10-yl)benzoate

Drug info:

PubChemData

Smile

CC1=NC2=C(C(C3=C(O2)CC(CC3=O)(C)C)C4=CC=C(C=C4)Cl)C(=O)N1

DOS

IR

Vibrations