Molecule

ID:42018

General Information
Structure
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-8-12(9(2)15-13-8)7-10-3-5-11(14)6-4-10/h3-6,14H,7H2,1-2H3
InChIKey
JIQYQBSFMDEVIJ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)Cc1c(C)noc1C
Isomeric Smiles
c1(c(onc1C)C)Cc1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
10.064398
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4568727
LogD (pH = 7.4)
2.4560163
Log P
2.4569514
Molar Refractivity
58.9593
Polarizability
21.795792
Polar Surface Area
46.26
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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