Geometry & MOs

Info

ID:

234111

PubChem CID:

92297751

Reduced:

ClON6C31H31 (1)

Stoich.:

ABC6D31E31 (1)

Weight, g/mol:

542.300539

ΔHf, kcal/mol:

84.3

Dipole, Da:

6.45

IP(EA), eV:

 -9.24(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(S)-(1-cyclohexyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CC1=C2C(=CC=C1)C=C(C(=O)N2)[C@@H](C3=NN=NN3C4CCCC4)N(CC5=CC=CC=C5)CC6=CC=C(C=C6)Cl

DOS

IR

Vibrations