Geometry & MOs

Info

ID:	80971
PubChem CID:	49854161
Reduced:	NO3C12H13 (3)
Stoich.:	AB3C12D13 (3)
Weight, g/mol:	321.184112
ΔH_f, kcal/mol:	-312.73
Dipole, Da:	5.73
IP(EA), eV:	-9.72(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-dihydroindol-2-one

Drug info:

PubChemData

Smile

C[C@]12CC[C@@H]([C@@](C1C[C@@H]([C@@]3(C2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C6=CC=C(C=C6)C#N)(C)C(=O)NCCCO)O

DOS

IR

Vibrations