Molecule

ID:4634

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₂
Molecular Mass
217.2637
Exact Mass
217.11027873
Charge
0
InChI
InChI=1S/C13H15NO2/c1-2-5-10(13(15)16)11-8-14-12-7-4-3-6-9(11)12/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/t10-/m0/s1
InChIKey
QRCBLBWFQJDFJQ-JTQLQIEISA-N
Canonic Smiles
CCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O
Isomeric Smiles
OC(=O)[C@@H](CCC)c1c2ccccc2[nH]c1
Calculated Properties
JChem
Acid pKa
4.774806
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3424478
LogD (pH = 7.4)
0.5666787
Log P
3.1418798
Molar Refractivity
62.2286
Polarizability
25.25732
Polar Surface Area
53.09
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.99
LOG S
-2.76
Solubility (Water)
3.81e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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