Geometry & MOs

Info

ID:	137453
PubChem CID:	52210141
Reduced:	SO2N3C16H18 (1)
Stoich.:	AB2C3D16E18 (1)
Weight, g/mol:	317.119798
ΔH_f, kcal/mol:	-24.67
Dipole, Da:	6.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.735617
Charge, e:	0

Chem-info

IUPAC name:

7-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](CN(C1)C(=O)C2=CC3=C(C=C2)C(=NC(=S)N3)[O-])C

DOS

IR

Vibrations