Molecule

ID:16092

General Information
Structure
Molecular Formula
C₁₀H₁₁NO₃
Molecular Mass
193.19924
Exact Mass
193.07389322
Charge
0
InChI
InChI=1S/C10H11NO3/c1-5-8-6(3-2-4-7(8)12)11-9(5)10(13)14/h11H,2-4H2,1H3,(H,13,14)
InChIKey
ZMEOOHFAIWNZLT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]c2c(c1C)C(=O)CCC2
Isomeric Smiles
c1(c(c2c([nH]1)CCCC2=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4439332
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8293977
LogD (pH = 7.4)
-2.1752653
Log P
1.2161078
Molar Refractivity
51.2919
Polarizability
18.88097
Polar Surface Area
70.16
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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