Molecule

ID:2908

General Information
Structure
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6,10H2,(H,11,12)
InChIKey
WXOHKMNWMKZMND-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(cc1)N
Isomeric Smiles
C(C(=O)O)Cc1ccc(cc1)N
Calculated Properties
JChem
Acid pKa
3.6144888
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.26933768
LogD (pH = 7.4)
-1.2896683
Log P
0.44063354
Molar Refractivity
46.667
Polarizability
17.50614
Polar Surface Area
63.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.18
LOG S
-1.91
Solubility (Water)
2.04e+00 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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