Geometry & MOs

Info

ID:	54687
PubChem CID:	17389104
Reduced:	SN3O4H19C27 (1)
Stoich.:	AB3C4D19E27 (1)
Weight, g/mol:	411.100125
ΔH_f, kcal/mol:	-61.68
Dipole, Da:	8.0
IP(EA), eV:	-8.36(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-2-hydroxybenzoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=NC3=C2C(=C(S3)C(=O)NC4=CC(=C(C=C4)O)C(=O)O)N)C5=CC=CC=C5

DOS

IR

Vibrations