Molecule

ID:34837

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,9H2,1H3
InChIKey
MXUHMQZOATZRIK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(N)ccc1O
Isomeric Smiles
c1(C(=O)OC)c(ccc(c1)N)O
Calculated Properties
JChem
Acid pKa
10.575597
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4814394
LogD (pH = 7.4)
1.4937781
Log P
1.4942315
Molar Refractivity
44.7646
Polarizability
16.529922
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
References
Bioactivity
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