Molecule

ID:66561

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-6(2)8-5-9(11-13)7(3)4-10(8)12/h4-6,12H,1-3H3
InChIKey
YQVCMSSJMLGWAM-UHFFFAOYSA-N
Canonic Smiles
O=Nc1cc(C(C)C)c(cc1C)O
Isomeric Smiles
c1(c(cc(c(c1)C)N=O)C(C)C)O
Calculated Properties
JChem
Acid pKa
8.965737
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5055575
LogD (pH = 7.4)
3.4942436
Log P
3.505819
Molar Refractivity
52.8443
Polarizability
19.150608
Polar Surface Area
49.66
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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