Molecule

ID:33683

General Information
Structure
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c1-6-7(3-4-8(11)12)5-9-10(6)2/h3-5H,1-2H3,(H,11,12)/b4-3+
InChIKey
CBOKTROFJZJRKQ-ONEGZZNKSA-N
Canonic Smiles
Cc1c(/C=C/C(=O)O)cnn1C
Isomeric Smiles
n1n(c(c(c1)/C=C/C(=O)O)C)C
Calculated Properties
JChem
Acid pKa
4.2452455
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7123518
LogD (pH = 7.4)
-2.374798
Log P
0.6587939
Molar Refractivity
57.113
Polarizability
16.56133
Polar Surface Area
55.12
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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