Molecule

ID:5544

General Information
Structure
Molecular Formula
C₁₁H₁₅NO
Molecular Mass
177.2429
Exact Mass
177.11536411
Charge
0
InChI
InChI=1S/C11H15NO/c1-9(13)11(12)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/t11-/m0/s1
InChIKey
ZDTWNRLBYDWRII-NSHDSACASA-N
Canonic Smiles
N[C@H](C(=O)C)CCc1ccccc1
Isomeric Smiles
N[C@H](C(=O)C)CCc1ccccc1
Calculated Properties
JChem
Acid pKa
17.621105
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.5222356
LogD (pH = 7.4)
1.1721681
Log P
1.8518093
Molar Refractivity
53.2684
Polarizability
21.152819
Polar Surface Area
43.09
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.16
LOG S
-2.66
Solubility (Water)
3.92e-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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