Molecule

ID:6092

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO
Molecular Mass
187.23772
Exact Mass
187.09971404
Charge
0
InChI
InChI=1S/C12H13NO/c1-2-8-13-11-7-6-10-9(11)4-3-5-12(10)14/h2-5,8,11,14H,1,6-7H2/b13-8+/t11-/m1/s1
InChIKey
OFWOPQIDDNCCLL-KAQJVSAMSA-N
Canonic Smiles
Oc1cccc2c1CC[C@H]2/N=C/C=C
Isomeric Smiles
C=C/C=N/[C@@H]1CCc2c1cccc2O
Calculated Properties
JChem
Acid pKa
9.676214
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6354342
LogD (pH = 7.4)
2.5330899
Log P
2.5758007
Molar Refractivity
57.4941
Polarizability
21.66551
Polar Surface Area
32.59
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.05
LOG S
-3.35
Solubility (Water)
8.27e-02 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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