Molecule

ID:79949

General Information
Structure
MolImage
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-/m0/s1
InChIKey
NIDNOXCRFUCAKQ-FTDRKVFOSA-N
Canonic Smiles
OC(=O)[C@H]1C2C=CC([C@@H]1C(=O)O)C2
Isomeric Smiles
O=C([C@@H]1[C@H](C2C=CC1C2)C(=O)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
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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