Molecule

ID:102190

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14)
InChIKey
CAHPJJJZLQXPKS-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)CC(C(=O)O)(N)C
Isomeric Smiles
CC(N)(Cc1cc(O)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.0650141
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.0557979
LogD (pH = 7.4)
-1.061653
Log P
-1.055873
Molar Refractivity
51.8105
Polarizability
20.346912
Polar Surface Area
83.55
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
No Data Available
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Molecule Details
References
Bioactivity
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