Geometry & MOs

Info

ID:	416071
PubChem CID:	135089079
Reduced:	O2N3C18H27 (1)
Stoich.:	A2B3C18D27 (1)
Weight, g/mol:	307.189592
ΔH_f, kcal/mol:	-76.77
Dipole, Da:	5.1
IP(EA), eV:	-9.06(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-hydroxycyclohexyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC(C)(C(=O)N1C[C@H]([C@@H](C1)O)CC2=CC=NC=C2)N3CCCC3

DOS

IR

Vibrations