Molecule

ID:30163

General Information
Structure
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-7-8(2)13(3)11-5-4-9(12(14)15)6-10(7)11/h4-6H,1-3H3,(H,14,15)
InChIKey
WMRXNYCNGNFJOH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)c(C)c(n2C)C
Isomeric Smiles
n1(c(c(c2c1ccc(c2)C(=O)O)C)C)C
Calculated Properties
JChem
Acid pKa
3.974369
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1321448
LogD (pH = 7.4)
-0.50733674
Log P
2.6662495
Molar Refractivity
59.4883
Polarizability
23.146332
Polar Surface Area
42.23
Rotatable Bonds
1
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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