Molecule

ID:33609

General Information
Structure
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)/t4-,5-,6-,7?/m1/s1
InChIKey
NIDNOXCRFUCAKQ-RKEPMNIXSA-N
Canonic Smiles
OC(=O)C1[C@@H]2C=C[C@@H]([C@H]1C(=O)O)C2
Isomeric Smiles
[C@@H]12C([C@@H]([C@H](C=C1)C2)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7430499
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5165888
LogD (pH = 7.4)
-4.4849815
Log P
0.41672298
Molar Refractivity
43.8964
Polarizability
16.756788
Polar Surface Area
74.6
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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