Geometry & MOs

Info

ID:	416384
PubChem CID:	135089397
Reduced:	ClNOC16H22 (1)
Stoich.:	ABCD16E22 (1)
Weight, g/mol:	359.19574
ΔH_f, kcal/mol:	-52.74
Dipole, Da:	1.83
IP(EA), eV:	-8.84(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-6-[(1S,5S)-7-propyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

C1C[C@H]([C@@]2(C1)CCCN(C2)CC3=CC(=CC=C3)Cl)O

DOS

IR

Vibrations