Molecule

ID:4199

General Information
Structure
Molecular Formula
C₁₅H₁₅NO₂
Molecular Mass
241.2851
Exact Mass
241.11027873
Charge
0
InChI
InChI=1S/C15H15NO2/c16-14(15(17)18)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(H,17,18)/t14-/m0/s1
InChIKey
JCZLABDVDPYLRZ-AWEZNQCLSA-N
Canonic Smiles
N[C@H](C(=O)O)Cc1ccc(cc1)c1ccccc1
Isomeric Smiles
N[C@H](C(=O)O)Cc1ccc(cc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
2.4873178
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.46268213
LogD (pH = 7.4)
0.4593772
Log P
0.46282044
Molar Refractivity
70.2525
Polarizability
28.879473
Polar Surface Area
63.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.1
LOG S
-3.61
Solubility (Water)
5.87e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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