Geometry & MOs

Info

ID:

234113

PubChem CID:

92297757

Reduced:

O2N6C33H36 (1)

Stoich.:

A2B6C33D36 (1)

Weight, g/mol:

542.219702

ΔHf, kcal/mol:

47.36

Dipole, Da:

6.65

IP(EA), eV:

 -8.77(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(S)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CC1=C2C(=CC=C1)C=C(C(=O)N2)[C@@H](C3=NN=NN3C4CCCCC4)N(CC5=CC=CC=C5)CC6=CC=C(C=C6)OC

DOS

IR

Vibrations