Molecule

ID:76391

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₅
Molecular Mass
241.2405
Exact Mass
241.09502259
Charge
0
InChI
InChI=1S/C9H13NO.C2H2O4/c1-7-4-2-3-5-8(7)9(11)6-10;3-1(4)2(5)6/h2-5,9,11H,6,10H2,1H3;(H,3,4)(H,5,6)
InChIKey
UGJZLXGXDCDGQL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.NCC(c1ccccc1C)O
Isomeric Smiles
O=C(O)C(=O)O.NCC(c1c(cccc1)C)O
Calculated Properties
JChem
Acid pKa
14.140705
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.9555995
LogD (pH = 7.4)
-0.7462108
Log P
0.9821007
Molar Refractivity
45.5351
Polarizability
17.927422
Polar Surface Area
46.25
Rotatable Bonds
3
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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