Geometry & MOs

Info

ID:	350906
PubChem CID:	127279194
Reduced:	NOC7H7 (3)
Stoich.:	ABC7D7 (3)
Weight, g/mol:	395.130363
ΔH_f, kcal/mol:	-43.87
Dipole, Da:	4.22
IP(EA), eV:	-8.59(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

10-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

Drug info:

PubChemData

Smile

CC1=CN2C(=NC(=CC2=O)CN3CCCC3C4=CC5=C(C=C4)OCO5)C=C1

DOS

IR

Vibrations