Molecule

ID:52802

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O
Molecular Mass
174.1992
Exact Mass
174.07931295
Charge
0
InChI
InChI=1S/C10H10N2O/c1-13-8-5-7-3-2-4-12-10(7)9(11)6-8/h2-6H,11H2,1H3
InChIKey
YGGTVPCTAKYCSQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)c2c(c1)cccn2
Isomeric Smiles
c1c(cc2c(c1N)nccc2)OC
Calculated Properties
JChem
Acid pKa
18.75478
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1222932
LogD (pH = 7.4)
1.1440184
Log P
1.1443032
Molar Refractivity
51.1429
Polarizability
20.627005
Polar Surface Area
48.14
Rotatable Bonds
1
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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