Geometry & MOs

Info

ID:	309234
PubChem CID:	126540856
Reduced:	S2N3O3C23H37 (1)
Stoich.:	A2B3C3D23E37 (1)
Weight, g/mol:	506.243024
ΔH_f, kcal/mol:	-157.65
Dipole, Da:	3.82
IP(EA), eV:	-9.03(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-amino-7-(1-but-2-ynoylpiperidin-3-yl)-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(3-methylphenyl)benzamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC(CSSC1=CC=CC=N1)C(=O)NC2CCCCCCCCC2

DOS

IR

Vibrations