Geometry & MOs

Info

ID:

234023

PubChem CID:

92297558

Reduced:

O3N8C29H34 (1)

Stoich.:

A3B8C29D34 (1)

Weight, g/mol:

545.266987

ΔHf, kcal/mol:

54.22

Dipole, Da:

11.31

IP(EA), eV:

 -8.82(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-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=CC=C(C=C6)[N+](=O)[O-])C

DOS

IR

Vibrations