Molecule
ID:88421
General Information
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,10H2,1H3,(H,11,12)
InChIKey
QGGKQIDRZUUHAR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(N)cc(c1)C(=O)O
Isomeric Smiles
O=C(c1cc(cc(c1)N)C(=O)OC)O
Calculated Properties
JChem
Acid pKa
4.5434914
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.19790216
LogD (pH = 7.4)
-1.9700851
Log P
0.80537975
Molar Refractivity
50.0399
Polarizability
18.305773
Polar Surface Area
89.62
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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