Molecule

ID:50778

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-5-3-6(9(12)13-2)8(11)7(10)4-5/h3-4,11H,10H2,1-2H3
InChIKey
BYDBTYDCQJZXAT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(C)cc(c1O)N
Isomeric Smiles
c1(c(c(cc(c1)C)N)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.93022
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.004537
LogD (pH = 7.4)
2.0074856
Log P
2.007653
Molar Refractivity
49.8058
Polarizability
18.288128
Polar Surface Area
72.55
Rotatable Bonds
2
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
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References
Bioactivity
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