Molecule

ID:2793

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO
Molecular Mass
177.2429
Exact Mass
177.11536411
Charge
0
InChI
InChI=1S/C11H15NO/c1-2-12-11(9-13)8-10-6-4-3-5-7-10/h3-7,9,11-12H,2,8H2,1H3/t11-/m1/s1
InChIKey
VZZLSNMWFMAXGJ-LLVKDONJSA-N
Canonic Smiles
CCN[C@H](Cc1ccccc1)C=O
Isomeric Smiles
CCN[C@H](Cc1ccccc1)C=O
Calculated Properties
JChem
Acid pKa
16.96357
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.97637737
LogD (pH = 7.4)
0.736855
Log P
1.7083871
Molar Refractivity
53.7141
Polarizability
21.152544
Polar Surface Area
29.1
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.78
LOG S
-2.48
Solubility (Water)
5.81e-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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