Geometry & MOs

Info

ID:	136056
PubChem CID:	51972087
Reduced:	ClN3O3C13H19 (1)
Stoich.:	AB3C3D13E19 (1)
Weight, g/mol:	368.02727
ΔH_f, kcal/mol:	-89.69
Dipole, Da:	3.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752350
Charge, e:	0

Chem-info

IUPAC name:

(9R)-9-(4-bromophenyl)-8-oxo-5,6,7,9-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile

Drug info:

PubChemData

Smile

C[NH+](C)CCCNC(=O)C(=O)NC1=C(C=CC(=C1)Cl)O

DOS

IR

Vibrations