Molecule

ID:89552

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-11-7(10)6-3-2-5(9)4-8-6/h2-4,9H,1H3
InChIKey
YYAYXDDHGPXWTA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cn1)O
Isomeric Smiles
Oc1cnc(cc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
7.856198
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.639296
LogD (pH = 7.4)
0.5142526
Log P
0.64133537
Molar Refractivity
37.5353
Polarizability
14.524611
Polar Surface Area
59.42
Rotatable Bonds
2
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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