Molecule

ID:113237

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-2-7-13-10-6-4-3-5-9(10)12-11(13)8-14/h2-6,14H,1,7-8H2
InChIKey
WCFBNPLGHKARRT-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(CO)nc2c1cccc2
Isomeric Smiles
n1c(n(c2c1cccc2)CC=C)CO
Calculated Properties
JChem
Acid pKa
13.970181
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4733852
LogD (pH = 7.4)
1.5196213
Log P
1.5202466
Molar Refractivity
55.1708
Polarizability
22.416073
Polar Surface Area
38.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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