Geometry & MOs

Info

ID:	238640
PubChem CID:	92764154
Reduced:	NSO2C11H12 (2)
Stoich.:	ABC2D11E12 (2)
Weight, g/mol:	573.321609
ΔH_f, kcal/mol:	-136.62
Dipole, Da:	4.46
IP(EA), eV:	-8.64(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(S)-(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one

Drug info:

PubChemData

Smile

COC(=O)C1=C(SC2=C1CCCCCC2)N3C(=O)C[C@H](C3=O)SC4=CC=C(C=C4)N

DOS

IR

Vibrations