Geometry & MOs

Info

ID:	306952
PubChem CID:	125264408
Reduced:	OSN5C16H21 (1)
Stoich.:	ABC5D16E21 (1)
Weight, g/mol:	311.17461
ΔH_f, kcal/mol:	40.26
Dipole, Da:	0.62
IP(EA), eV:	-9.29(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,7aS)-4-(1-methylpyrazol-4-yl)-1-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

Drug info:

PubChemData

Smile

CN1[C@H]2CCN(C[C@@H]2C[C@H]1CN3C=NC=N3)C(=O)C4=CC=CS4

DOS

IR

Vibrations