Geometry & MOs

Info

ID:	352912
PubChem CID:	127284002
Reduced:	OSN5C20H23 (1)
Stoich.:	ABC5D20E23 (1)
Weight, g/mol:	397.175004
ΔH_f, kcal/mol:	35.42
Dipole, Da:	1.7
IP(EA), eV:	-9.29(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C2=NC(=C(S2)C(=O)N3CCCC(C3)N4C=NC=N4)C)C

DOS

IR

Vibrations