Molecule

ID:83121

General Information
Structure
Molecular Formula
C₁₀H₁₁NO₂
Molecular Mass
177.19984
Exact Mass
177.0789786
Charge
0
InChI
InChI=1S/C10H11NO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h3-4,6,11H,1-2,5H2,(H,12,13)
InChIKey
ARNALYPZOYPNAF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)CCCN2
Isomeric Smiles
N1c2c(cc(cc2)C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
4.8405585
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7266186
LogD (pH = 7.4)
-1.0319067
Log P
1.3421143
Molar Refractivity
51.4186
Polarizability
18.516552
Polar Surface Area
49.33
Rotatable Bonds
1
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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