Molecule

ID:87963

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₃
Molecular Mass
165.14608
Exact Mass
165.04259309
Charge
0
InChI
InChI=1S/C8H7NO3/c1-9-5-2-3-12-7(5)4-6(9)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
ITEWRYWRNQCNHT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(n1C)cco2
Isomeric Smiles
n1(c(cc2c1cco2)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.355488
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0871698
LogD (pH = 7.4)
-2.3708308
Log P
1.0429145
Molar Refractivity
41.5658
Polarizability
16.523739
Polar Surface Area
55.37
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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