Molecule

ID:76995

General Information
Structure
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c10-9(6-11,8(12)13)7-4-2-1-3-5-7/h1-5,11H,6,10H2,(H,12,13)
InChIKey
HFSABHOSMLOVOY-UHFFFAOYSA-N
Canonic Smiles
OCC(c1ccccc1)(C(=O)O)N
Isomeric Smiles
NC(c1ccccc1)(CO)C(=O)O
Calculated Properties
JChem
Acid pKa
2.03229
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.0860612
LogD (pH = 7.4)
-2.1133235
Log P
-2.0860794
Molar Refractivity
46.6183
Polarizability
18.523739
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
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Molecule Details
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References
Bioactivity
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