Geometry & MOs

Info

ID:	132904
PubChem CID:	51444463
Reduced:	Cl2N2O4H15C23 (1)
Stoich.:	A2B2C4D15E23 (1)
Weight, g/mol:	346.06551
ΔH_f, kcal/mol:	-27.53
Dipole, Da:	3.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.911141
Charge, e:	0

Chem-info

IUPAC name:

(8aR,9S)-9-(3-chlorophenyl)-2-methylsulfanyl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)Cl)/C(=O)N=C2[O-]

DOS

IR

Vibrations