Geometry & MOs

Info

ID:	420750
PubChem CID:	135114760
Reduced:	ClFON4C18H18 (1)
Stoich.:	ABCD4E18F18 (1)
Weight, g/mol:	314.120132
ΔH_f, kcal/mol:	-44.98
Dipole, Da:	3.66
IP(EA), eV:	-9.0(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-1-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

Drug info:

PubChemData

Smile

C1CC2(CCC3=CN=C(N=C32)N)CN(C1)C(=O)C4=C(C=CC(=C4)Cl)F

DOS

IR

Vibrations