Molecule

ID:41226

General Information
Structure
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-13-9(12)5-6-2-3-8(11)7(10)4-6/h2-4,11H,5,10H2,1H3
InChIKey
CEPDWEWFQRUWPP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1ccc(c(c1)N)O
Isomeric Smiles
c1(c(ccc(c1)CC(=O)OC)O)N
Calculated Properties
JChem
Acid pKa
10.304094
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6004831
LogD (pH = 7.4)
0.6235051
Log P
0.62439686
Molar Refractivity
48.816
Polarizability
18.385353
Polar Surface Area
72.55
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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