Geometry & MOs

Info

ID:	132571
PubChem CID:	51380615
Reduced:	SN2O5H21C27 (1)
Stoich.:	AB2C5D21E27 (1)
Weight, g/mol:	305.132374
ΔH_f, kcal/mol:	-64.46
Dipole, Da:	4.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769153
Charge, e:	1

Chem-info

IUPAC name:

cyclohexyl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C2C(=C1)SC(=N2)N3[C@H](C(=C(C4=CC(=CC=C4)OC)[O-])C(=O)C3=O)C5=CC(=CC=C5)O)C

DOS

IR

Vibrations