Molecule
ID:122616
General Information
Molecular Formula
C₉H₇NO₄
Molecular Mass
193.15618
Exact Mass
193.03750771
Charge
0
InChI
InChI=1S/C9H7NO4/c1-5-2-3-7(13-5)8-4-6(9(11)12)10-14-8/h2-4H,1H3,(H,11,12)
InChIKey
BUGNLEZOYXVUNH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(o1)c1cc(no1)C(=O)O
Isomeric Smiles
c1(cc(c2oc(cc2)C)on1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.898346
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3990309
LogD (pH = 7.4)
-2.0061862
Log P
1.2082589
Molar Refractivity
46.9385
Polarizability
18.316734
Polar Surface Area
76.47
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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