Geometry & MOs

Info

ID:	234024
PubChem CID:	92297560
Reduced:	ClON7C30H36 (1)
Stoich.:	ABC7D30E36 (1)
Weight, g/mol:	542.275387
ΔH_f, kcal/mol:	50.74
Dipole, Da:	9.48
IP(EA), eV:	-8.96(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CC1=C(C2=C(C=C1)C=C(C(=O)N2)[C@H](C3=NN=NN3C4CCCCC4)N5CCN(CC5)C6=C(C=CC(=C6)Cl)C)C

DOS

IR

Vibrations