Geometry & MOs

Info

ID:	164943
PubChem CID:	74476571
Reduced:	O2N6C28H41 (1)
Stoich.:	A2B6C28D41 (1)
Weight, g/mol:	492.321275
ΔH_f, kcal/mol:	7.62
Dipole, Da:	15.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.150365
Charge, e:	0

Chem-info

IUPAC name:

3-[[[1-(1-cyclohexyltetrazol-5-yl)cyclohexyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-3H-quinolin-2-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations