Molecule

ID:44153

General Information
Structure
Molecular Formula
C₁₀H₉NO₄
Molecular Mass
207.18276
Exact Mass
207.05315777
Charge
0
InChI
InChI=1S/C10H9NO4/c1-11-7-3-2-6(10(13)14)4-8(7)15-5-9(11)12/h2-4H,5H2,1H3,(H,13,14)
InChIKey
DWACAMRHWXPDGA-UHFFFAOYSA-N
Canonic Smiles
O=C1COc2c(N1C)ccc(c2)C(=O)O
Isomeric Smiles
N1(c2c(OCC1=O)cc(C(=O)O)cc2)C
Calculated Properties
JChem
Acid pKa
3.9309692
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2995967
LogD (pH = 7.4)
-2.9210532
Log P
0.2762629
Molar Refractivity
51.1972
Polarizability
19.4173
Polar Surface Area
66.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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