Molecule
ID:82072
General Information
Molecular Formula
C₉H₉ClN₄O₄
Molecular Mass
272.64516
Exact Mass
272.03123247
Charge
0
InChI
InChI=1S/C9H9ClN4O4/c1-12-6-5(7(17)13(2)9(12)18)14(3-4(15)16)8(10)11-6/h3H2,1-2H3,(H,15,16)
InChIKey
OSDJGKUDLAQLCL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
Isomeric Smiles
n1c(Cl)n(c2c1n(c(=O)n(c2=O)C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.1306696
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.495787
LogD (pH = 7.4)
-3.6105113
Log P
-0.15364796
Molar Refractivity
60.9417
Polarizability
22.5272
Polar Surface Area
95.74
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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