Geometry & MOs

Info

ID:	147881
PubChem CID:	53787539
Reduced:	NSO2C6H6 (2)
Stoich.:	ABC2D6E6 (2)
Weight, g/mol:	622.359117
ΔH_f, kcal/mol:	27.6
Dipole, Da:	0.78
IP(EA), eV:	-9.18(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-dodecan-5-yloxy-5-oxopentanoic acid

Drug info:

PubChemData

Smile

C1=COC(=C1)C(N=O)SCCSC(C2=CC=CO2)N=O

DOS

IR

Vibrations