Geometry & MOs

Info

ID:	434540
PubChem CID:	135175148
Reduced:	O4N9C37H57 (1)
Stoich.:	A4B9C37D57 (1)
Weight, g/mol:	406.119654
ΔH_f, kcal/mol:	-123.47
Dipole, Da:	7.21
IP(EA), eV:	-8.31(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate

Drug info:

PubChemData

Smile

CC1=NC2=CN=C(C=C2N1C(C)C)NC3=NC(=NC=C3)N4CCC5(CCN(CC5)CCCOCCCOCC(=O)NC(C=O)C(C)(C)C)CC4

DOS

IR

Vibrations