Geometry & MOs

Info

ID:	139996
PubChem CID:	52628294
Reduced:	OSN6C23H35 (1)
Stoich.:	ABC6D23E35 (1)
Weight, g/mol:	442.251481
ΔH_f, kcal/mol:	37.58
Dipole, Da:	10.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.997871
Charge, e:	0

Chem-info

IUPAC name:

2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]acetamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](C[NH+](C1)CC2=CC=C(C=C2)CNC(=O)CSC3=NN=NN3C4CCCC4)C

DOS

IR

Vibrations