Molecule

ID:114673

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c1-2-9(13)10-11-7-5-3-4-6-8(7)12-10/h3-6,9,13H,2H2,1H3,(H,11,12)
InChIKey
VWVCKMRVMBKZSZ-UHFFFAOYSA-N
Canonic Smiles
CCC(c1nc2c([nH]1)cccc2)O
Isomeric Smiles
n1c([nH]c2c1cccc2)C(O)CC
Calculated Properties
JChem
Acid pKa
11.113228
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.5946947
LogD (pH = 7.4)
1.6556917
Log P
1.6566073
Molar Refractivity
50.1293
Polarizability
20.804523
Polar Surface Area
48.91
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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