Geometry & MOs

Info

ID:	139383
PubChem CID:	52520622
Reduced:	O2N3C22H34 (1)
Stoich.:	A2B3C22D34 (1)
Weight, g/mol:	470.129173
ΔH_f, kcal/mol:	-88.26
Dipole, Da:	3.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754905
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one

Drug info:

PubChemData

Smile

C[C@H]1CC[C@@H]([NH+]1[C@H]2CCCN(C2)C(=O)CCNC(=O)C3=CC=CC=C3C)C

DOS

IR

Vibrations