Geometry & MOs

Info

ID:	143716
PubChem CID:	53252476
Reduced:	N2O2C36H41 (1)
Stoich.:	A2B2C36D41 (1)
Weight, g/mol:	532.214427
ΔH_f, kcal/mol:	31.43
Dipole, Da:	2.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.471185
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperidin-4-yl]-N-(3,4-dimethoxyphenyl)-1H-indole-5-carboxamide

Drug info:

PubChemData

Smile

CCC1=CC2=C(C=C1)C(/C(=C\C3=C(/C(=C\C4=[N+](C5=C(C4(C)C)C=CC(=C5)CC)CC=C)/C3=O)O)/N2CC=C)(C)C

DOS

IR

Vibrations