Geometry & MOs

Info

ID:	178529
PubChem CID:	76342620
Reduced:	BrClN2O4H20C21 (1)
Stoich.:	ABC2D4E20F21 (1)
Weight, g/mol:	498.266462
ΔH_f, kcal/mol:	-114.41
Dipole, Da:	1.75
IP(EA), eV:	-9.02(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,3-dimethylphenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)Br)NC(=O)CCNC(=O)C=CC2=CC3=C(C(=C2)Cl)OCCO3

DOS

IR

Vibrations