Geometry & MOs

Info

ID:	238632
PubChem CID:	92763909
Reduced:	ClN2O3H14C16 (1)
Stoich.:	AB2C3D14E16 (1)
Weight, g/mol:	557.311438
ΔH_f, kcal/mol:	-20.73
Dipole, Da:	5.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.023625
Charge, e:	0

Chem-info

IUPAC name:

3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=[N+](NOC2=O)C[C@@H](C3=CC=C(C=C3)Cl)O

DOS

IR

Vibrations