Geometry & MOs

Info

ID:	190343
PubChem CID:	77990107
Reduced:	SN6O6C31H36 (1)
Stoich.:	AB6C6D31E36 (1)
Weight, g/mol:	449.184524
ΔH_f, kcal/mol:	-142.9
Dipole, Da:	8.01
IP(EA), eV:	-9.73(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylthiourea;but-2-enedioic acid

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1)NC(=O)C2=CC(=CC(=C2)N(C)S(=O)(=O)C)C(=O)NC(CC3=CC=CC=C3)C(CN4C=C(N=N4)CO)O

DOS

IR

Vibrations