Molecule

ID:33701

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c1-5-7(3-4-8(11)12)6(2)10-9-5/h3-4H,1-2H3,(H,9,10)(H,11,12)/b4-3+
InChIKey
VNDQAJYMPKNREP-ONEGZZNKSA-N
Canonic Smiles
OC(=O)/C=C/c1c(C)n[nH]c1C
Isomeric Smiles
c1(/C=C/C(=O)O)c([nH]nc1C)C
Calculated Properties
JChem
Acid pKa
4.1995406
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7007169
LogD (pH = 7.4)
-2.3611283
Log P
0.3727564
Molar Refractivity
46.4885
Polarizability
16.561914
Polar Surface Area
65.98
Rotatable Bonds
2
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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