Molecule

ID:1908

General Information
Structure
Molecular Formula
C₁₁H₁₅NO₂
Molecular Mass
193.2423
Exact Mass
193.11027873
Charge
0
InChI
InChI=1S/C11H15NO2/c1-9(13)11(12)8-14-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/t11-/m0/s1
InChIKey
ISLRAQPEXPIKDJ-NSHDSACASA-N
Canonic Smiles
N[C@H](C(=O)C)COCc1ccccc1
Isomeric Smiles
CC(=O)[C@@H](N)COCc1ccccc1
Calculated Properties
JChem
Acid pKa
16.322004
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8359262
LogD (pH = 7.4)
0.75267494
Log P
1.0716039
Molar Refractivity
54.9559
Polarizability
21.82153
Polar Surface Area
52.32
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.36
LOG S
-2.07
Solubility (Water)
1.65e+00 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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