Molecule

ID:40564

General Information
Structure
Molecular Formula
C₁₀H₁₀N₂O₂
Molecular Mass
190.1986
Exact Mass
190.07422757
Charge
0
InChI
InChI=1S/C10H10N2O2/c11-6-7-1-3-8(4-2-7)9(12)5-10(13)14/h1-4,9H,5,12H2,(H,13,14)
InChIKey
JFPLLJRLBHIJPS-UHFFFAOYSA-N
Canonic Smiles
NC(c1ccc(cc1)C#N)CC(=O)O
Isomeric Smiles
c1c(ccc(c1)C(CC(=O)O)N)C#N
Calculated Properties
JChem
Acid pKa
2.766532
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5333827
LogD (pH = 7.4)
-1.534494
Log P
-1.5329766
Molar Refractivity
50.7072
Polarizability
19.724058
Polar Surface Area
87.11
Rotatable Bonds
3
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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