Geometry & MOs

Info

ID:	47077
PubChem CID:	10529440
Reduced:	Cl3O6C23H23 (1)
Stoich.:	A3B6C23D23 (1)
Weight, g/mol:	502.138302
ΔH_f, kcal/mol:	-260.21
Dipole, Da:	1.87
IP(EA), eV:	-9.95(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-4-sulfobutanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C1=CC=C(C=C1)COC(=O)C2=CC=CC(=C2)CC(=O)OCC(Cl)(Cl)Cl

DOS

IR

Vibrations