Molecule

ID:120224

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-8(2)13-7-6-9-10(12(14)15)4-3-5-11(9)13/h3-8H,1-2H3,(H,14,15)
InChIKey
BULZKWRARUNZFI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1ccn2C(C)C
Isomeric Smiles
n1(c2c(cc1)c(C(=O)O)ccc2)C(C)C
Calculated Properties
JChem
Acid pKa
3.536899
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7704766
LogD (pH = 7.4)
-0.63738424
Log P
2.7266498
Molar Refractivity
58.4648
Polarizability
23.312115
Polar Surface Area
42.23
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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