Molecule

ID:40044

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂
Molecular Mass
178.1879
Exact Mass
178.07422757
Charge
0
InChI
InChI=1S/C9H10N2O2/c10-9(11-6-8(12)13)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)(H,12,13)
InChIKey
ZDTNJTKQGYFSCI-UHFFFAOYSA-N
Canonic Smiles
N=C(c1ccccc1)NCC(=O)O
Isomeric Smiles
C(=N)(NCC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
2.8112407
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.9963542
LogD (pH = 7.4)
-0.9959145
Log P
-0.99575275
Molar Refractivity
58.5897
Polarizability
18.230156
Polar Surface Area
73.18
Rotatable Bonds
3
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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