Geometry & MOs

Info

ID:	194030
PubChem CID:	78471985
Reduced:	INSO4H7C12 (1)
Stoich.:	ABCD4E7F12 (1)
Weight, g/mol:	389.150132
ΔH_f, kcal/mol:	-81.68
Dipole, Da:	2.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755711
Charge, e:	-1

Chem-info

IUPAC name:

2-[[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-(1H-indol-3-yl)propanoate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C=C2C(=O)N(C(=O)S2)CC(=O)[O-])I

DOS

IR

Vibrations