Molecule

ID:38103

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c10-11-9(13)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,12H,3,6,10H2,(H,11,13)
InChIKey
JMNHUOPRGLTNJI-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CCc1ccc(cc1)O
Isomeric Smiles
c1c(ccc(c1)O)CCC(=O)NN
Calculated Properties
JChem
Acid pKa
9.504974
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.6459862
LogD (pH = 7.4)
0.64516973
Log P
0.6485791
Molar Refractivity
50.2538
Polarizability
19.09515
Polar Surface Area
75.35
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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