Molecule
ID:60080
General Information
Molecular Formula
C₁₀H₈N₂O₄
Molecular Mass
220.18152
Exact Mass
220.04840675
Charge
0
InChI
InChI=1S/C10H8N2O4/c13-8(14)2-4-12-9(15)6-1-3-11-5-7(6)10(12)16/h1,3,5H,2,4H2,(H,13,14)
InChIKey
RTBDUTALJIAXHT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1C(=O)c2c(C1=O)cncc2
Isomeric Smiles
N1(C(=O)c2c(C1=O)ccnc2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.220149
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.899968
LogD (pH = 7.4)
-4.037682
Log P
-0.8641004
Molar Refractivity
52.8386
Polarizability
19.459984
Polar Surface Area
87.57
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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