Molecule

ID:17692

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-8-2-3-9(6-11(8)13)12-5-4-10(7-14)15-12/h2-6,14H,7,13H2,1H3
InChIKey
JCVNEKSUAUHIEG-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(o1)c1ccc(c(c1)N)C
Isomeric Smiles
c1(c2cc(c(cc2)C)N)oc(cc1)CO
Calculated Properties
JChem
Acid pKa
13.775854
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.513933
LogD (pH = 7.4)
1.5178148
Log P
1.5178646
Molar Refractivity
60.0201
Polarizability
23.514877
Polar Surface Area
59.39
Rotatable Bonds
2
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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