Geometry & MOs

Info

ID:	234022
PubChem CID:	92297552
Reduced:	O2C29H30 (1)
Stoich.:	A2B29C30 (1)
Weight, g/mol:	542.275387
ΔH_f, kcal/mol:	-14.38
Dipole, Da:	3.05
IP(EA), eV:	-9.05(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H](C[C@@H]([C@@H]([C@@H]1C2=CC=CC=C2)C(=O)/C(=C\C3=CC=CC=C3)/C)C4=CC=CC=C4)O

DOS

IR

Vibrations