{
"ark": "ark:/c7614/q4ww7812w",
"cas": null,
"chemspider_id": 21467396,
"doi": "10.17614/Q4WW7812W",
"elements": [
"C",
"O",
"N"
],
"exact mass": 220.10457895300001,
"formula": "C6H14N5O4",
"inchi": "InChI=1S/C3H7N.C2H6N4O2.CO2/c4-3-1-2-3;1-4-2(3)5-6(7)8;2-1-3/h3H,1-2,4H2;1H3,(H3,3,4,5);\n",
"inchikey": "WZJZXHNWULKEOT-BYPYZUCNSA-N",
"iupac_name": "[[[[N-(4-amino-4-carboxy-butyl)carbamimidoyl]amino]-oxo-λ5-azanylidene]-λ4-oxidanylidene]hydrogen(1+); hydron",
"molecular mass": 220.20646,
"name": "2-{n-[(4s)-4-amino-4-carboxybutyl]carbamimidoyl}-1-hydroxy-1-oxido-1lambda~5~-diazan-1-yl",
"pm7": {
"alpha": [
"217.146702",
"62.615321",
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"78.816317"
],
"dipole": [
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],
"dipoleMoment": 1.349,
"heatOfFormation": 533.2943,
"homo": 0.0,
"lumo": 0.0,
"orbitals": [
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"polarizability": 19.527333,
"rotational": [
"0.05398382",
"0.00492674",
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],
"surfaceArea": 237.7,
"volume": 223.23
},
"pointGroup": "C1",
"pubchem_cid": "",
"shortdoi": "10/f3fsgk",
"smiles": "N=C(N[N](=O)O)NCCC[C@@H](C(=O)O)N",
"synonyms": "",
"tags": [
"hydrophilic",
"alkyl",
"alkyne",
"carbonyl",
"base",
"nitrile",
"ring"
],
"wiki": ""
}