Geometry & MOs

Info

ID:	12282
PubChem CID:	134133
Reduced:	O4N10C21H22 (1)
Stoich.:	A4B10C21D22 (1)
Weight, g/mol:	478.182549
ΔH_f, kcal/mol:	-11.61
Dipole, Da:	5.68
IP(EA), eV:	-8.79(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-diazo-5-oxohexanoic acid

Drug info:

PubChemData

Smile

CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O

DOS

IR

Vibrations