Molecule

ID:77458

General Information
Structure
Molecular Formula
C₁₀H₁₁NO₂
Molecular Mass
177.19984
Exact Mass
177.0789786
Charge
0
InChI
InChI=1S/C10H11NO2/c1-11-5-4-7-6-8(10(12)13)2-3-9(7)11/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKey
GRSSYQXLYOLWFY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)CCN2C
Isomeric Smiles
N1(CCc2c1ccc(c2)C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.713916
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9194372
LogD (pH = 7.4)
-0.85716087
Log P
1.7787611
Molar Refractivity
51.0524
Polarizability
18.515135
Polar Surface Area
40.54
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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