Geometry & MOs

Info

ID:	127404
PubChem CID:	51000911
Reduced:	SN2O4C22H28 (1)
Stoich.:	AB2C4D22E28 (1)
Weight, g/mol:	418.107565
ΔH_f, kcal/mol:	-142.25
Dipole, Da:	9.88
IP(EA), eV:	-8.22(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)NC3=CC=C(C=C3)OC(C)C

DOS

IR

Vibrations