Molecule
ID:120266
General Information
Molecular Formula
C₉H₇N₃O₄
Molecular Mass
221.16958
Exact Mass
221.04365572
Charge
0
InChI
InChI=1S/C9H7N3O4/c1-4(9(15)16)12-7(13)5-6(8(12)14)11-3-2-10-5/h2-4H,1H3,(H,15,16)/t4-/m0/s1
InChIKey
ZFZJOLSXTGOSGC-BYPYZUCNSA-N
Canonic Smiles
C[C@H](N1C(=O)c2c(C1=O)nccn2)C(=O)O
Isomeric Smiles
N1(C(=O)c2c(C1=O)nccn2)[C@H](C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.4799714
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-3.603159
LogD (pH = 7.4)
-4.211951
Log P
-0.6997976
Molar Refractivity
49.7322
Polarizability
18.669325
Polar Surface Area
100.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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