Geometry & MOs

Info

ID:	423853
PubChem CID:	135120501
Reduced:	O2N4C25H28 (1)
Stoich.:	A2B4C25D28 (1)
Weight, g/mol:	312.158626
ΔH_f, kcal/mol:	-7.95
Dipole, Da:	5.96
IP(EA), eV:	-9.35(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCC1N[C@@H]2COC[C@H]2CC3=CC=NC4=CC=CC=C34)C(=O)C5=CC=NC=C5

DOS

IR

Vibrations