Geometry & MOs

Info

ID:	218929
PubChem CID:	85090193
Reduced:	N3O7C29H29 (1)
Stoich.:	A3B7C29D29 (1)
Weight, g/mol:	531.223017
ΔH_f, kcal/mol:	-144.4
Dipole, Da:	4.94
IP(EA), eV:	-9.62(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-carboxy-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butyl]amino]benzoic acid

Drug info:

PubChemData

Smile

C1CN(C(=O)CN1CC(=O)OCC2=CC=CC=C2)C(CC3=CC=C(C=C3)[N+](=O)[O-])C(=O)OCC4=CC=CC=C4

DOS

IR

Vibrations