Geometry & MOs

Info

ID:	47258
PubChem CID:	10530993
Reduced:	SBr2N3O3H19C22 (1)
Stoich.:	AB2C3D3E19F22 (1)
Weight, g/mol:	564.08806
ΔH_f, kcal/mol:	-4.64
Dipole, Da:	4.8
IP(EA), eV:	-8.36(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl (2S,4R)-2-[[3-bromo-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C2CC(=NN2)C3=CC=C(C=C3)NS(=O)(=O)C4=C(C=CC(=C4)Br)Br

DOS

IR

Vibrations