Molecule

ID:70426

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-11-5-3-2-4-8-6(5)7(9)10/h2-4H,1H3,(H,9,10)
InChIKey
RJXVAGCQRMBMCI-UHFFFAOYSA-N
Canonic Smiles
COc1cccnc1C(=O)O
Isomeric Smiles
c1(c(cccn1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
1.2430829
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9361306
LogD (pH = 7.4)
-2.3308058
Log P
-0.70423007
Molar Refractivity
37.2485
Polarizability
14.356206
Polar Surface Area
59.42
Rotatable Bonds
2
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
No Data Available
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Molecule Details
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References
Bioactivity
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