Geometry & MOs

Info

ID:	421111
PubChem CID:	135115393
Reduced:	ClO5N7C34H40 (1)
Stoich.:	AB5C7D34E40 (1)
Weight, g/mol:	356.140389
ΔH_f, kcal/mol:	-109.28
Dipole, Da:	7.74
IP(EA), eV:	-9.4(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4R)-1-(6-chloro-8-methylquinolin-4-yl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

Drug info:

PubChemData

Smile

C1C[C@H](N(C1)C(=O)C2CC2)C(=O)N3CCCNC(=O)[C@@H](NC(=O)C4=CC(=C(C=C4)OCCCN5C=C(C3)N=N5)Cl)CC6=CC=CC=C6

DOS

IR

Vibrations