Geometry & MOs

Info

ID:	125431
PubChem CID:	50923951
Reduced:	NO3H13C14 (2)
Stoich.:	AB3C13D14 (2)
Weight, g/mol:	392.14193
ΔH_f, kcal/mol:	-139.46
Dipole, Da:	7.88
IP(EA), eV:	-9.13(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(benzylamino)ethyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)O)NC(=O)OC(C)C4=CC=CC=C4OC

DOS

IR

Vibrations