Geometry & MOs

Info

ID:	164941
PubChem CID:	74476569
Reduced:	O2N6C27H39 (1)
Stoich.:	A2B6C27D39 (1)
Weight, g/mol:	478.305624
ΔH_f, kcal/mol:	12.38
Dipole, Da:	12.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.126814
Charge, e:	0

Chem-info

IUPAC name:

3-[[[1-(1-cyclohexyltetrazol-5-yl)cyclohexyl]-(3-hydroxypropyl)amino]methyl]-6-methyl-3H-quinolin-2-one

Drug info:

PubChemData

Smile

CC1=CC2=CC(C(=O)N=C2C=C1)C[NH+](CCCO)C3(CCCCC3)C4=NN=NN4C5CCCCC5

DOS

IR

Vibrations