Geometry & MOs

Info

ID:	219712
PubChem CID:	85164632
Reduced:	O2C39H68 (1)
Stoich.:	A2B39C68 (1)
Weight, g/mol:	569.213515
ΔH_f, kcal/mol:	-207.05
Dipole, Da:	2.22
IP(EA), eV:	-8.9(1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-(1,3-dioxo-4H-isoquinolin-2-yl)pentanoic acid

Drug info:

PubChemData

Smile

CCCC(CC(C)C1CCC2C1(CCC3C2CCC4(C3(CCCC4C)C)C)C)C(=O)OC5CC(CCC5C(C)C)C

DOS

IR

Vibrations