Geometry & MOs

Info

ID:	128290
PubChem CID:	51037666
Reduced:	ClO4N10H26C27 (1)
Stoich.:	AB4C10D26E27 (1)
Weight, g/mol:	332.133199
ΔH_f, kcal/mol:	120.18
Dipole, Da:	4.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.892014
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

CN1C(=C(N=C1C(=O)N)[N+](=O)[O-])C[N+](C)(C)C/C=C/C(=O)NC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)Cl)C#C

DOS

IR

Vibrations