Molecule

ID:32428

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-11-6-2-5(7(9)10)3-8-4-6/h2-4H,1H3,(H,9,10)
InChIKey
VDZUWTLBWRZRTR-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1)C(=O)O
Isomeric Smiles
c1(cncc(c1)C(=O)O)OC
Calculated Properties
JChem
Acid pKa
3.9821253
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5329599
LogD (pH = 7.4)
-3.0432475
Log P
-0.15944147
Molar Refractivity
37.6205
Polarizability
14.348948
Polar Surface Area
59.42
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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