Geometry & MOs

Info

ID:	218415
PubChem CID:	85089408
Reduced:	BrNO6C21H22 (1)
Stoich.:	ABC6D21E22 (1)
Weight, g/mol:	464.203285
ΔH_f, kcal/mol:	-207.99
Dipole, Da:	3.98
IP(EA), eV:	-9.9(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoate

Drug info:

PubChemData

Smile

COC1C(C(C(C(O1)CBr)OC(=O)C2=CC=CC=C2)O)NC(=O)C3=CC=CC=C3

DOS

IR

Vibrations