Molecule
ID:120990
General Information
Molecular Formula
C₉H₇N₃O₄
Molecular Mass
221.16958
Exact Mass
221.04365572
Charge
0
InChI
InChI=1S/C9H7N3O4/c13-5(14)1-4-12-8(15)6-7(9(12)16)11-3-2-10-6/h2-3H,1,4H2,(H,13,14)
InChIKey
YQWLHLZUUXQLEW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1C(=O)c2c(C1=O)nccn2
Isomeric Smiles
N1(C(=O)c2c(C1=O)nccn2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
2.9451995
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-3.5438008
LogD (pH = 7.4)
-4.5122952
Log P
-1.0315491
Molar Refractivity
49.9377
Polarizability
18.669468
Polar Surface Area
100.46
Rotatable Bonds
3
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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