Molecule

ID:52772

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-4-2-5(7(10)11)6(9)8-3-4/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKey
XPFTYBICSCXZSW-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc(c(c1)C(=O)O)O
Isomeric Smiles
c1(c(ncc(c1)C)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4787667
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.15978563
LogD (pH = 7.4)
-1.5186106
Log P
1.8674699
Molar Refractivity
38.4929
Polarizability
14.214655
Polar Surface Area
70.42
Rotatable Bonds
1
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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