Molecule
ID:45893
General Information
Molecular Formula
C₉H₁₀N₂O₂
Molecular Mass
178.1879
Exact Mass
178.07422757
Charge
0
InChI
InChI=1S/C9H10N2O2/c12-9(13-8-5-11-6-8)7-2-1-3-10-4-7/h1-4,8,11H,5-6H2
InChIKey
IWVNWZMZZFXPEI-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccnc1)OC1CNC1
Isomeric Smiles
C(=O)(c1cnccc1)OC1CNC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.431387
LogD (pH = 7.4)
-0.7229591
Log P
0.28288907
Molar Refractivity
46.352
Polarizability
18.345234
Polar Surface Area
51.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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