Molecule

ID:59477

General Information
Structure
Molecular Formula
C₁₀H₁₀N₂O
Molecular Mass
174.1992
Exact Mass
174.07931295
Charge
0
InChI
InChI=1S/C10H10N2O/c1-6-3-8-9(4-7(6)2)12-10(5-13)11-8/h3-5H,1-2H3,(H,11,12)
InChIKey
KCPBNQLILGREDH-UHFFFAOYSA-N
Canonic Smiles
O=Cc1[nH]c2c(n1)cc(c(c2)C)C
Isomeric Smiles
n1c([nH]c2c1cc(c(c2)C)C)C=O
Calculated Properties
JChem
Acid pKa
9.667063
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6543977
LogD (pH = 7.4)
2.6628966
Log P
2.6650867
Molar Refractivity
51.0989
Polarizability
20.087496
Polar Surface Area
45.75
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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