{
"ark": "ark:/c7614/q4vm43z6n",
"cas": null,
"chemspider_id": 21467425,
"doi": "10.17614/Q4VM43Z6N",
"elements": [
"C",
"O",
"N"
],
"exact mass": 227.06679646199999,
"formula": "C9H11N2O5",
"inchi": "InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1\n",
"inchikey": "XZQUIABAPRMYLL-LURJTMIESA-N",
"iupac_name": "[[[5-(2-amino-3,3-dihydroxy-allyl)-2-hydroxy-phenyl]-oxo-λ5-azanylidene]-λ4-oxidanylidene]hydrogen(1+)",
"molecular mass": 227.19404000000003,
"name": "{5-[(2s)-2-amino-2-carboxyethyl]-2-hydroxyphenyl}(hydroxy)oxido-lambda~5~-azanyl",
"pm7": {
"alpha": [
"201.536102",
"15.126022",
"0.784262",
"15.126022",
"121.200647",
"-0.143096",
"0.784262",
"-0.143096",
"100.525024"
],
"dipole": [
"1.968",
"4.581",
"0.626"
],
"dipoleMoment": 5.025,
"heatOfFormation": 701.32168,
"homo": -10.846,
"lumo": -1.343,
"orbitals": [
"-38.13712",
"-37.83746",
"-34.42238",
"-33.55174",
"-32.92727",
"-31.68145",
"-31.34409",
"-28.79569",
"-27.61272",
"-26.61854",
"-24.88203",
"-24.19423",
"-21.70144",
"-21.30520",
"-20.08114",
"-19.55747",
"-18.59511",
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"-18.16348",
"-18.09422",
"-17.69851",
"-16.86349",
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"-14.71029",
"-14.68341",
"-13.51504",
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"-11.74514",
"-11.62876",
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"0.23659",
"0.69904",
"1.07346",
"1.38181",
"1.47541",
"1.93483",
"2.01889",
"2.06464",
"2.64923",
"3.11922",
"3.19495",
"3.34266",
"3.68777",
"4.10021",
"4.69448",
"4.79278",
"4.84978",
"5.21873",
"5.26026",
"5.40992",
"5.59703",
"5.80315",
"6.54508",
"6.97958"
],
"polarizability": 20.90631,
"rotational": [
"0.03968906",
"0.01221567",
"0.00974570"
],
"surfaceArea": 204.91,
"volume": 210.23
},
"pointGroup": "Cs",
"pubchem_cid": "",
"shortdoi": "10/f3fvfz",
"smiles": "OC(=O)[C@H](Cc1ccc(c(c1)[N](=O)O)O)N",
"synonyms": "",
"tags": [
"alkene",
"nitro",
"hydrophilic",
"alkyl",
"aromatic",
"carbonyl",
"ketone",
"base",
"ester",
"ring",
"lactone"
],
"wiki": ""
}