Molecule

ID:73021

General Information
Structure
MolImage
Molecular Formula
C₉H₉NaO₅
Molecular Mass
220.15453
Exact Mass
220.03476767
Charge
0
InChI
InChI=1S/C9H10O5.Na/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14;/h1-3,8,10-12H,4H2,(H,13,14);/q;+1/p-1
InChIKey
ZMMKVDBZTXUHFO-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)C(Cc1ccc(c(c1)O)O)O.[Na+]
Isomeric Smiles
c1(c(ccc(c1)CC(C(=O)[O-])O)O)O.[Na+]
Calculated Properties
JChem
Acid pKa
3.2582247
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.6451274
LogD (pH = 7.4)
-2.8628397
Log P
0.57736623
Molar Refractivity
58.2577
Polarizability
18.198748
Polar Surface Area
100.82
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
No Data Available
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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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CAS 67920-52-9|sodium 3-(3,4-dihydroxyphenyl)lactate|Sodium Danshensu|sodium 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate | Molfinder