Geometry & MOs

Info

ID:	401449
PubChem CID:	135051297
Reduced:	NOCl3H13C16 (1)
Stoich.:	ABC3D13E16 (1)
Weight, g/mol:	337.080636
ΔH_f, kcal/mol:	5.82
Dipole, Da:	1.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.079537
Charge, e:	0

Chem-info

IUPAC name:

2-[2-hydroxy-2-methyl-4,4-bis(methylsulfanyl)but-3-enyl]indole-1-carboxylic acid

Drug info:

PubChemData

Smile

C[N+]1=C(C2=CC=CC=C2C1C3=C(C=C(C=C3Cl)Cl)Cl)OC

DOS

IR

Vibrations