Geometry & MOs

Info

ID:	137455
PubChem CID:	52210143
Reduced:	SO3N5C18H20 (1)
Stoich.:	AB3C5D18E20 (1)
Weight, g/mol:	316.111973
ΔH_f, kcal/mol:	-39.08
Dipole, Da:	9.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.897038
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CC1=NN=C(S1)N=C(CC[C@@H]2C(=O)NC3=CC=CC=C3C(=O)N2)[O-]

DOS

IR

Vibrations