Geometry & MOs

Info

ID:	189449
PubChem CID:	77857947
Reduced:	SN3O3H25C26 (1)
Stoich.:	AB3C3D25E26 (1)
Weight, g/mol:	443.267173
ΔH_f, kcal/mol:	49.3
Dipole, Da:	9.61
IP(EA), eV:	-9.11(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-carboxy-10-phenyldecanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-3-carboxylic acid

Drug info:

PubChemData

Smile

CC(=CC1=CC(=C(N=C1)SC2=CC=C(C=C2)[N+](=O)[O-])C#N)C3=CC=C(C=C3)COC(C)(C)C

DOS

IR

Vibrations