Molecule

ID:120069

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,11H2,1-2H3,(H,12,13)
InChIKey
YIAGHMRDAHWMKF-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1N)C(=O)O)C
Isomeric Smiles
C(=O)(c1cc(c(OC(C)C)cc1)N)O
Calculated Properties
JChem
Acid pKa
5.0714397
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8267338
LogD (pH = 7.4)
-0.90924656
Log P
1.2762333
Molar Refractivity
53.6452
Polarizability
20.016632
Polar Surface Area
72.55
Rotatable Bonds
3
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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